CAS 866030-35-5

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Also known as: 866030-35-5, S79dp4snc5, Tert-butyl n-[(1s,3s)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2s,4s)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate, [(1s,3s)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2s, 4s)-tetrahydro-4-(1-methy, 1,1-dimethylethyl n-((1s,3s)-3-((4-methoxy-3-(3-methoxypropoxy)phenyl)methyl)-4-methyl-1-((2s,4s)-tetrahydro-4-(1-methylethyl)-5-oxo-2-furanyl)pentyl)carbamate, Carbamic acid, n-((1s,3s)-3-((4-methoxy-3-(3-methoxypropoxy)phenyl)methyl)-4-methyl-1-((2s,4s)-tetrahydro-4-(1-methylethyl)-5-oxo-2-furanyl)pentyl)-, 1,1-dimethylethyl ester

Molecular Formula

C₃₀H₄₉NO₇

Molecular Weight

535.7 g/mol

InChI Key

CYUJPKOZIGBPOO-IGRGDXOOSA-N

FDA UNII

S79DP4SNC5

1 2D Structure

CAS 866030-35-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl N-[(1S,3S)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate

2.1.2 InChI

InChI=1S/C30H49NO7/c1-19(2)22(15-21-11-12-25(35-9)27(16-21)36-14-10-13-34-8)17-24(31-29(33)38-30(5,6)7)26-18-23(20(3)4)28(32)37-26/h11-12,16,19-20,22-24,26H,10,13-15,17-18H2,1-9H3,(H,31,33)/t22-,23-,24-,26-/m0/s1

2.1.3 InChI Key

CYUJPKOZIGBPOO-IGRGDXOOSA-N

2.1.4 Canonical SMILES

CC(C)C1CC(OC1=O)C(CC(CC2=CC(=C(C=C2)OC)OCCCOC)C(C)C)NC(=O)OC(C)(C)C

2.1.5 Isomeric SMILES

CC(C)[C@@H]1C[C@H](OC1=O)[C@H](C[C@H](CC2=CC(=C(C=C2)OC)OCCCOC)C(C)C)NC(=O)OC(C)(C)C

2.2 Other Identifiers

2.2.1 UNII

S79DP4SNC5

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 866030-35-5

2. S79dp4snc5

3. Tert-butyl N-[(1s,3s)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2s,4s)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate

4. [(1s,3s)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2s, 4s)-tetrahydro-4-(1-methy

5. 1,1-dimethylethyl N-((1s,3s)-3-((4-methoxy-3-(3-methoxypropoxy)phenyl)methyl)-4-methyl-1-((2s,4s)-tetrahydro-4-(1-methylethyl)-5-oxo-2-furanyl)pentyl)carbamate

6. Carbamic Acid, N-((1s,3s)-3-((4-methoxy-3-(3-methoxypropoxy)phenyl)methyl)-4-methyl-1-((2s,4s)-tetrahydro-4-(1-methylethyl)-5-oxo-2-furanyl)pentyl)-, 1,1-dimethylethyl Ester

7. [(1s,3s)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2s,4s)-tetrahydro-4-(1-methylethyl)-5-oxo-2-furanyl]pentyl]carbamic Acid Tert-butyl Ester

8. Intermediate Of Aliskiren

9. Unii-s79dp4snc5

10. Schembl842150

11. Dtxsid60469997

12. [(1s,3s)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2s,4s)-tetrahydro-4-(1-methylethyl)-5-oxo-2-furanyl]pentyl]carbamic Acid 1,1-tert-butyl Ester

13. Mfcd20526612

14. Zinc72131527

15. Akos015994960

16. Akos016007785

17. Ds-4442

18. [(1s,3s)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2s, 4s)-tetrahydro-4-(1-methylethyl)-5-oxo-2-furanyl]pentyl]carbamic Acid 1,1-tert-butyl Ester

19. Ac-28921

20. Cid 11649505

21. Cs-0155178

22. C76822

23. A863116

24. (3s)-3alpha-isopropyl-5beta-[(1s,3s)-1-(tert-butoxycarbonylamino)-3-[3-(3-methoxypropoxy)-4-methoxybenzyl]-4-methylpentyl]tetrahydrofuran-2-one

25. {(1s,3s)-1-((2s,4s)-4-isopropyl-5-oxo-tetrahydrofuran-2-yl)-3-[4-methoxy-3-(3-methoxypropoxy)-benzyl]-4-methyl-pentyl}-carbamic Acid Tert-butyl Ester

26. Tert-butyl {(3s)-3-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-4-methyl-1-[(2s,4s)-5-oxo-4-(propan-2-yl)oxolan-2-yl]pentyl}carbamate

27. Tert-butyl((1s,3s)-1-((2s,4s)-4-isopropyl-5-oxotetrahydrofuran-2-yl)-3-(4-methoxy-3-(3-methoxypropoxy)benzyl)-4-methylpentyl)carbamate

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₄₉NO₇
Molecular Weight	535.7 g/mol
XLogP3	6.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	16
Exact Mass	535.35090290 g/mol
Monoisotopic Mass	535.35090290 g/mol
Topological Polar Surface Area	92.3 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	720
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1