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Also known as: 125971-95-1, Tert-butyl (4r,6r)-2-[[[6-(2-4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate, Tert-butyl 2-((4r,6r)-6-(2-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1h-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate, 0pta8hgh1f, Tert-butyl 2-[(4r,6r)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate, 1001659-85-3
Molecular Formula
C40H47FN2O5
Molecular Weight
654.8  g/mol
InChI Key
NPPZOMYSGNZDKY-ROJLCIKYSA-N
FDA UNII
0PTA8HGH1F

CAS 265989-34-2
1 2D Structure

CAS 265989-34-2

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
2.1.2 InChI
InChI=1S/C40H47FN2O5/c1-26(2)36-35(38(45)42-30-16-12-9-13-17-30)34(27-14-10-8-11-15-27)37(28-18-20-29(41)21-19-28)43(36)23-22-31-24-32(47-40(6,7)46-31)25-33(44)48-39(3,4)5/h8-21,26,31-32H,22-25H2,1-7H3,(H,42,45)/t31-,32-/m1/s1
2.1.3 InChI Key
NPPZOMYSGNZDKY-ROJLCIKYSA-N
2.1.4 Canonical SMILES
CC(C)C1=C(C(=C(N1CCC2CC(OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5
2.1.5 Isomeric SMILES
CC(C)C1=C(C(=C(N1CC[C@@H]2C[C@@H](OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5
2.2 Other Identifiers
2.2.1 UNII
0PTA8HGH1F
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 125971-95-1

2. Tert-butyl (4r,6r)-2-[[[6-(2-4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

3. Tert-butyl 2-((4r,6r)-6-(2-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1h-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate

4. 0pta8hgh1f

5. Tert-butyl 2-[(4r,6r)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

6. 1001659-85-3

7. 1,3-dioxane-4-acetic Acid, 6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1h-pyrrol-1-yl]ethyl]-2,2-dimethyl-, 1,1-dimethylethyl Ester, (4r,6r)-

8. Tert-butyl (4r,6r)-2-[6-[2-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

9. 1,3-dioxane-4-acetic Acid, 6-(2-(2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1h-pyrrol-1-yl)ethyl)-2,2-dimethyl-, 1,1-dimethylethyl Ester, (4r,6r)-

10. 1,3-dioxane-4-acetic Acid, 6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1h-pyrrol-1-yl]ethyl]-2,2-dimethyl-, 1,1-dimethylethyl Ester, (4r,6r)-rel-

11. (4r-cis)-1,1-dimethylethyl-6-[2-[2-(4-fluorophenyl)-5-(1-isopropyl)-3-phenyl-4-[(phenylamino)carbonyl]-1h-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate

12. Mfcd04039904

13. Tert-butyl (4r,6r)-2-(((6-(2-4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate

14. Unii-0pta8hgh1f

15. Ec 700-258-0

16. Schembl583215

17. Atorvastatin Related Compound I

18. Dtxsid70436296

19. Tert-butyl 2-((4r,6r)-6-(2-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenyl-caramoyl)-1h-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate

20. Zinc67664898

21. Akos015900092

22. Am90283

23. (4r,6r)-6-(2-(2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1h-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-dimethylethyl Ester

24. Ac-15555

25. Ds-13827

26. Tert-butyl (4r,6r)-6-[2-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1-pyrrolyl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate

27. Hy-135380

28. Cs-0112186

29. T70179

30. Atorvastatin Related Compound I [usp-rs]

31. 971c951

32. A805449

33. J-005310

34. Atorvastatin Related Compound I [usp Impurity]

35. Atorvastatin Related Compound I, United States Pharmacopeia (usp) Reference Standard

36. (4r,6r)-6-[2-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1h-pyrrole-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetic Acid Tert-butyl Ester

37. (4r-cis)-1,1-dimethylethyl 6-[2[2-(4-fluoro-phenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino) -carbonyl]-1h-pyrrol-1-yl]ethyl]2,2-dimethyl-1,3-dioxane-4-acetate

38. (4r-cis)-1,1-dimethylethyl 6-[2[2-(4-fluoro-phenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)-carbonyl]-1h-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate

39. (4r-cis)-1,1-dimethylethyl 6-[2[2-(4-fluorophenyl)-5-(1-methyl-ethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1h-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate

40. (4r-cis)-1,1-dimethylethyl 6-[2[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1h -pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate

41. (4r-cis)-1,1-dimethylethyl 6-[2[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1h-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate

42. (4r-cis)-1,1-dimethylethyl 6-[2[2-(4fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1h-pyrrol-1-yl] Ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate

43. (4r-cis)-1,1-dimethylethyl-6-[2-(4-fluorophenyl)-5-(1-isopropyl)-3-phenyl-4-[(phenylamino)carbonyl]-1h-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate

44. (4r-cis)-6-[2-[3-phenyl-4-(phenylcarbamoyl)-2-(4-fluorophenyl)-5-(1-methylethyl)-pyrrol-1-yl]-ethyl]-2,2-dimethyl-[1,3]-dioxane-4-yl-acetic Acid Tert-butyl Ester

45. (4r-cis)-6-[2-[3-phenyl-4-(phenylcarbamoyl)-2-(4-fluorophenyl)-5-(1-methylethyl)-pyrrol-1-yl]-ethyl]-2,2-dimethyl-[1,3]-dioxane-4-yl-acetic Acid Tertiary Butyl Ester

46. (6-{2-[3-(4-phenylcarbamoyl)-5-(4-fluoro-phenyl)-2-isopropyl-4-phenyl-d5-pyrrol-1-yl]-ethyl}-2,2-dimethyl-[1,3]-dioxane-4-yl)-acetic Acid,tert-butyl Ester

47. (r-cis)-1,1dimethylethyl 6-[2[2-(4-fluorophenyl)-5-(1-methyl-ethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1h-pyrrol-1yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate

48. 1,1-dimethylethyl (4r,6r)-6-(2-(2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1h-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxane-4-acetate

49. 1,1-dimethylethyl (4r-cis)-6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1-h-pyrrol-1-yl]ethyl]-2,2-di-methyl-1,3-dioxane-4-acetate

50. 1,1-dimethylethyl (4r-cis)-6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1-h-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate

51. Atorvastatin Related Compound I, Pharmaceutical Secondary Standard; Certified Reference Material

52. T-butyl(4r,6r)-2-[6-[2-[2-(4-f-ph)-5-isoprop-3-ph-4-(phenylcarbamoyl)pyrrol-1-yl]ethyl]-2,2-di-me-1,3-dioxan-4-yl]acetate;98%

53. Tert-butyl ((4r,6r)-6-(2-(3-(anilinocarbonyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1h-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate, (+)-

54. Tert-butyl (4r,6r)-2-[[[6-(2-4-fluorophenyl)-5-isopropyl-3-phenyl-4- (phenylcarbamoyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

55. Tert-butyl (4r,6r)-6-[2-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1-pyrrolyl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate, 97%

56. Tert-butyl [(4r,6r)-6-{2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1h-pyrrol-1-yl]ethyl}-2,2-dimethyl-1,3-dioxan-4-yl]acetate

57. Tert-butyl 2-((4r,6r)-6-(2-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1h-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxan-4-yl)

2.4 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 654.8 g/mol
Molecular Formula C40H47FN2O5
XLogP37.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Exact Mass654.34690077 g/mol
Monoisotopic Mass654.34690077 g/mol
Topological Polar Surface Area78.8 Ų
Heavy Atom Count48
Formal Charge0
Complexity1040
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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BioProcess International
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BioProcess International
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Tert-Butyl(4R,6R)-2-[[[6-(2-4-fluorophenyl)-5- iso...

CAS Number : 125971-95-1

End Use API :

About the Company : TEXLAB INDUSTRIES was established in 1971, manufacturing & trading related business. TEXLAB INDUSTRIES - company launched by Late Shree AMBALAL MISTRY for local and global region with t...

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BioProcess International
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(4R-cis)-1,1-dimethylethyl-6-[2-[2-(4- fluoropheny...

CAS Number : 125971-95-1

End Use API :

About the Company : Jiangsu Yutian Pharmaceutical Co., Ltd. is located in Dapu Pharmaceutical Zone of Lianyungang City in Jiangsu Province. It is a new and high-tech enterprise engaged in research and prod...

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BioProcess International
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BioProcess International
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(4R-Cis)-1,1-Dimethylethyl-6-[2-[2-(4-Fluorophenyl...

CAS Number : 125971-95-1

End Use API :

About the Company : Morepen Laboratories Ltd.’ is 31 years old company. Went to public in 1993. Manufacturer and Exporter of complex and high margins molecules (APIs/Intermediates) for regulated markets ...

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Metrochem has been delivering customized volume & quality products to customers across the world, taking utmost care of their needs.

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Rochem, your partner in developing, sourcing, and supplying pharmaceutical & animal health ingredients of Chinese origin.

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