CAS 429658-95-7

Chemistry, 3 End Use API, 92 Related Intermediates

Manufacturers/Suppliers

3 Suppliers

3 Suppliers

Also known as: 429658-95-7, Ethyl 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-n-(pyridin-2-yl)-1h-benzo[d]imidazole-5-carboxamido)propanoate, Dabigatran (ethyl ester), Bibr-951cl, Bibr 951, Bibr-951

Molecular Formula

C₂₇H₂₉N₇O₃

Molecular Weight

499.6 g/mol

InChI Key

BGLLICFSSKPUMR-UHFFFAOYSA-N

FDA UNII

KJ4EH9410G

1 2D Structure

CAS 429658-95-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

2.1.2 InChI

InChI=1S/C27H29N7O3/c1-3-37-25(35)13-15-34(23-6-4-5-14-30-23)27(36)19-9-12-22-21(16-19)32-24(33(22)2)17-31-20-10-7-18(8-11-20)26(28)29/h4-12,14,16,31H,3,13,15,17H2,1-2H3,(H3,28,29)

2.1.3 InChI Key

BGLLICFSSKPUMR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC3=C(C=C2)N(C(=N3)CNC4=CC=C(C=C4)C(=N)N)C

2.2 Other Identifiers

2.2.1 UNII

KJ4EH9410G

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 429658-95-7

2. Ethyl 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-n-(pyridin-2-yl)-1h-benzo[d]imidazole-5-carboxamido)propanoate

3. Dabigatran (ethyl Ester)

4. Bibr-951cl

5. Bibr 951

6. Bibr-951

7. Bibr0951

8. Kj4eh9410g

9. Chembl1231568

10. Beta-alanine, N-((2-(((4-(aminoiminomethyl)phenyl)amino)methyl)-1-methyl-1h-benzimidazol-5-yl)carbonyl)-n-2-pyridinyl-, Ethyl Ester

11. Ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

12. 3-({2-[(4-carbamimidoyl-phenylamino)-methyl]-3-methyl-3h-benzoimidazole-5-carbonyl}-pyridin-2-yl-amino)-propionic Acid Ethyl Ester

13. Ethyl 3-((2-((4-carbamimidoylanilino)methyl)-1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino)propanoate

14. Ethyl 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-n-(pyridin-2-yl)-1h-benzo(d)imidazole-5-carboxamido)propanoate

15. Ethyl N-((2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-1h-benzimidazol-5-yl)carbonyl)-n-2-pyridinyl-beta-alaninate

16. Ethyl N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1h-benzimidazol-5-yl)carbonyl]-n-pyridin-2-yl-beta-alaninate

17. Unii-kj4eh9410g

18. Ethyl N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1h-benzimidazol-5-yl)carbonyl]-n-2-pyridinyl-beta-alaninate

19. Schembl3027080

20. Amy4166

21. Dtxsid40332231

22. Bcp12049

23. Zinc2043398

24. Bdbm50403047

25. Mfcd16294325

26. Stl450914

27. Akos015999747

28. Ncgc00378882-01

29. Ac-27058

30. Hy-17378

31. Db-070379

32. Ft-0765582

33. I11699

34. Q27282281

35. .beta.-alanine, N-((2-(((4-(aminoiminomethyl)phenyl)amino)methyl)-1-methyl-1h-benzimidazol-5-yl)carbonyl)-n-2-pyridinyl-, Ethyl Ester

36. 1-methyl-2-[n-[4-amidinophenyl]-amino-methyl]-benzimidazol-5-yl-carboxylic Acid-n-(2-pyridyl)-n-(2-ethoxycarbonylethyl)-amide

37. 1-methyl-2-[n-[4-amidinophenyl]aminomethyl]benzimidazol-5-yl-carboxylic Acid-n-(2-pyridyl)-n-(2-ethoxycarbonylethyl)amide

38. 1-methyl-2-[n-[4-amidinophenyl]aminomethyl]benzimidazol-5-yl-carboxylicacid-n-(2-pyridyl)-n-(2-ethoxy Carbonylethyl)amide

39. 1-methyl-2-[n-[4-amidinophenyl]aminomethyl]benzimidazol-5-yl-carboxylicacid-n-(2-pyridyl)-n-(2-ethoxycarbonylethyl)amide

40. 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-n-(pyridin-2-yl)-1h-benzo[d]imidazole-5-carboxamido)propanoate Hydrochloride

41. Ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoat

42. Ethyl 3-{[(2-[{(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1h-benzimidazol-5-yl)carbonyl](pyridin-2-yl)amino}propanoate

43. Ethyl 3-{[(2-{[(4-{carbamimidoyl}phenyl)amino]methyl}-1-methyl-1h-benzimidazol-5-yl)carbonyl](pyridin-2-yl)amino}propanoate

44. Ethyl N-((2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-1h-benzimidazol-5-yl)carbonyl)-n-2-pyridinyl-.beta.-alaninate

45. Ethyl3-(2-((4-carbamimidoylphenylamino)methyl)-1-methyl-n-(pyridin-2-yl)-1h-benzo[d]imidazole-5-carboxamido)propanoate

46. N-(2-pyridyl)-n-(3-oxo-3-ethoxypropyl)-1-methyl-2-(4-(amino(imino)methyl)anilinomethyl)-1h-benzoimidazole-5-carboxamide

47. N-2-4-(aminoiminomethyl)phenylaminomethyl-1-methyl-1h-benzimidazol-5-ylcarbonyl-n-2-pyridinyl-beta-alanine Ethyl Ester

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₂₉N₇O₃
Molecular Weight	499.6 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	11
Exact Mass	499.23318781 g/mol
Monoisotopic Mass	499.23318781 g/mol
Topological Polar Surface Area	139 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	788
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1