CAS 1292296-09-3

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Also known as: 1292296-09-3, 8-epiatazanavir, 5eqx656euv, Atazanavir s,r,s,s-diastereomer, Methyl n-[(2s)-1-[2-[(2r,3s)-2-hydroxy-3-[[(2s)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate, Atazanavir impurity 1

Molecular Formula

C₃₈H₅₂N₆O₇

Molecular Weight

704.9 g/mol

InChI Key

AXRYRYVKAWYZBR-SYEZAVJTSA-N

FDA UNII

5EQX656EUV

1 2D Structure

CAS 1292296-09-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl N-[(2S)-1-[2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

2.1.2 InChI

InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30+,31+,32+/m0/s1

2.1.3 InChI Key

AXRYRYVKAWYZBR-SYEZAVJTSA-N

2.1.4 Canonical SMILES

CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC

2.1.5 Isomeric SMILES

CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC

2.2 Other Identifiers

2.2.1 UNII

5EQX656EUV

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1292296-09-3

2. 8-epiatazanavir

3. 5eqx656euv

4. Atazanavir S,r,s,s-diastereomer

5. Methyl N-[(2s)-1-[2-[(2r,3s)-2-hydroxy-3-[[(2s)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

6. Atazanavir Impurity 1

7. (3s,8r,9s,12s)-3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-((4-(2-pyridinyl)phenyl)methyl)-,2,5,6,10,13-pentaazatetradecanedioic Acid 1,14-dimethyl Ester

8. 1,14-dimethyl (3s,8r,9s,12s)-3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-((4-(2-pyridinyl)phenyl)methyl)-2,5,6,10,13-pentaazatetradecanedioate

9. 2,5,6,10,13-pentaazatetradecanedioic Acid, 3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-((4-(2-pyridinyl)phenyl)methyl)-, 1,14-dimethyl Ester, (3s,8r,9s,12s)-

10. Methyl ((5s,10r,11s,14s)-11-benzyl-5-tert-butyl-10-hydroxy-15,15-dimethyl-3,6,13-trioxo-8-((4-(pyridin-2-yl)phenyl)methyl)-2-oxa-4,7,8,12-tetraazahexadecan-14-yl)carbamate

11. Unii-5eqx656euv

12. Schembl3130450

13. Dtxsid40629138

14. Atazanavir Sulfate Impurity E [ep]

15. Zinc77271846

16. Atazanavir Sulfate Impurity E [ep Impurity]

17. Methyl [(5s,10r,11s,14s)-11-benzyl-5-tert-butyl-10-hydroxy-15,15-dimethyl-3,6,13-trioxo-8-{[4-(pyridin-2-yl)phenyl]methyl}-2-oxa-4,7,8,12-tetraazahexadecan-14-yl]carbamate (non-preferred Name)

2.4 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₃₈H₅₂N₆O₇
Molecular Weight	704.9 g/mol
XLogP3	5.6
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	18
Exact Mass	704.38974802 g/mol
Monoisotopic Mass	704.38974802 g/mol
Topological Polar Surface Area	171 Å²
Heavy Atom Count	51
Formal Charge	0
Complexity	1110
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