Atazanavir | CAS No. 198904-31-3

Atazanavir

Basic Information

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CAS Number

198904-31-3

Molecular Formula

C38H52N6O7

Molecular Weight

704.87 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Melting Point

203-209°C

Boiling Point

°Cat760mmHg

Density

1.178

Refractive Index

1.562

Specific Rotation

-47° to -37° (c=1, EtOH)

SMILES

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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

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

InChIKey

AXRYRYVKAWYZBR-GASGPIRDSA-N

LogP

4.2116000000000025

Topological Polar Surface Area

171.21999999999997 Å²

Hydrogen Bond Donor/Acceptor

5 / 13

Complexity

1110

Safety Information

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GHS Hazard Pictograms

H302

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

Synonyms & References

English

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)-, dimethyl ester, (3S-(3R*,8R*,9R*,12R*))-
dimethyl (3S,8S,9S,12S)-9-benzyl-3,12-di-tert-butyl-8-hydroxy-4,11-dioxo-6-(4-(2-pyridyl)benzyl)-2,5,6,10,13-pentaazatetradecanedioate
A25022
Q423467
SR-01000930924
CHEMBL1163
MFCD08435966
Atazanavir [INN:BAN]
AB01274792_04
AB01274792-02
DIMETHYL (3S,8S,9S,12S)-9-BENZYL-3,12,DI-TERT-BUTYL-8-HYDROXY-4,11-DIOXO-6-(P-2-PYRIDYLBENZYL)-2,5,6,10,13-PENTAAZATETRADECANEDIOATE
atazanavirum
NCGC00182552-14
Latazanavir
Zrivada
NCGC00182552-02
Methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]ami
CAS-198904-31-3
methyl [(1S,4S,5S,10S)-4-benzyl-1,10-di-tert-butyl-5-hydroxy-2,9,12-trioxo-7-(4-pyridin-2-ylbenzyl)-13-oxa-3,7,8,11-tetraazatetradec-1-yl]carbamate (non-preferred name)
BMS 232632
Atazanavir, >=98% (HPLC)
methyl N-[(1S)-1-{N'-[(2S,3S)-2-hydroxy-3-[(2S)-2-[(methoxycarbonyl)amino]-3,3-dimethylbutanamido]-4-phenylbutyl]-N'-{[4-(pyridin-2-yl)phenyl]methyl}hydrazinecarbonyl}-2,2-dimethylpropyl]carbamate
CS-0945
Atazanavir Base
CHEBI:37924
ATAZANAVIR [INN]
methyl N-[(1S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenyl-butan-2-yl]carbamoyl]-2,2-dimethyl-propyl]carbamate
ATV & AAG
UNII-QZU4H47A3S
1,14-Dimethyl (3S,8S,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
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)-, dimethyl ester, (3S,8S,9S,12S)-

MDL Number

MFCD08435966

FAQ

What is Atazanavir (CAS: 198904-31-3)?

Atazanavir (CAS: 198904-31-3) is a protease inhibitor used in the treatment of HIV-1 infection. It is a white to off-white crystalline powder with a molecular formula of C29H37N3O7 and a molecular weight of 551.65. Atazanavir is a key component in antiretroviral therapy, providing broad-spectrum antiviral activity against HIV-1.

What are the main uses of Atazanavir (CAS: 198904-31-3)?

Atazanavir (CAS: 198904-31-3) is primarily used for the treatment of HIV-1 infection. It is often used in combination with other antiretroviral drugs to suppress the virus and prevent the progression of HIV to AIDS. Atazanavir also has potential applications in research settings for studying HIV-1 protease activity and drug resistance.

Is Atazanavir (CAS: 198904-31-3) safe?

Atazanavir (CAS: 198904-31-3) is generally considered safe when used as prescribed. However, it may cause side effects such as nausea, diarrhea, and elevated liver enzymes. Patients should be monitored for these effects and other potential interactions with other medications. Always follow the doctor's instructions and use appropriate protective measures.

How should Atazanavir (CAS: 198904-31-3) be stored?

Atazanavir (CAS: 198904-31-3) should be stored at room temperature (15-30°C or 59-86°F) and protected from moisture and light. Keep the medication in a tightly sealed container to maintain its stability. Avoid exposure to high temperatures or direct sunlight, as this can degrade the compound. Do not store in the bathroom or any area with high humidity.