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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

CAS 866030-35-5
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 Weight 535.7 g/mol
Molecular Formula C30H49NO7
XLogP36.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count16
Exact Mass535.35090290 g/mol
Monoisotopic Mass535.35090290 g/mol
Topological Polar Surface Area92.3 Ų
Heavy Atom Count38
Formal Charge0
Complexity720
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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