Luna Chemicals

CAS 1292296-09-3

Chemistry, 1 End Use API, 26 Related Intermediates

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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

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CAS Number

162537-11-3

End Use API

Atazanavir

About the Company

LUNA Chemicals Co.,Ltd. markets and manufactures world-class quality Active Pharmaceutical Ingredients an...

LUNA Chemicals Co.,Ltd. markets and manufactures world-class quality Active Pharmaceutical Ingredients and intermediate chemicals for generic pharmaceutical companies. Our Development Team focus strategically on the core therapeutic areas: cardiovascular, anti-depressant, allergic, healthcare and plant extraction. We provide technical support and efficient regulatory documentation for manufacturers, intellectual property(IP) was always carefully considered as well. We also provide excellent outsourcing services to customers and laboratory support.

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