Atazanavir
Atazanavir Structure
Systematic / IUPAC Name: methyl N-[(1S)-1-{[(2S,3S)-3-hydroxy-4-[(2S)-2-[(methoxycarbonyl)amino]-3,3-dimethyl-N'-{[4-(pyridin-2-yl)phenyl]methyl}butanehydrazido]-1-phenylbutan-2-yl]carbamoyl}-2,2-dimethylpropyl]carbamate
ID: Reference1891
Other Names:
Latazanavir;
Zrivada;
(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-pentaazatetradecanedioic acid dimethyl ester;
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)-;
(2S)-N-(3-{[(2S)-2-(Methoxycarbonylamino)-3,3-dimethylbutanoylamino][(4-(2-pyridyl)phenyl)methyl]amino}(1S,2S)-2-hydroxy-1-benzylpropyl)-2-(methoxycarbonylamino)-3,3-dimethylbutanamide
; more
Formula: C38H52N6O7
Class: Therapeutics/Prescription Drugs
Spectral Data
Atazanavir mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Available MS Data
| Used Instruments | Q Exactive Orbitrap; Q Exactive Plus Orbitrap |
| No. of Spectral Trees | 3 |
| No. of Spectra | 158 |
| Tandem Spectra | MS1, MS2 |
| Ionization Methods | ESI |
| Analyzers | FT |
| Last Modification | 1/16/2015 10:54:24 AM |
Identificators
| 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 |
| InChI Key | AXRYRYVKAWYZBR-GASGPIRDSA-N |
| 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 |
| CAS | 198904313 |
| Splash | |
| Other Names |
Latazanavir; Zrivada; (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-pentaazatetradecanedioic acid dimethyl ester; 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)-; (2S)-N-(3-{[(2S)-2-(Methoxycarbonylamino)-3,3-dimethylbutanoylamino][(4-(2-pyridyl)phenyl)methyl]amino}(1S,2S)-2-hydroxy-1-benzylpropyl)-2-(methoxycarbonylamino)-3,3-dimethylbutanamide; 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; 3,12-Bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-{[4-(2-pyridinyl)phenyl]methyl}-, 1,14-dimethyl ester, (3S,8S,9S,12S)-2,5,6,10,13-pentaazatetradecanedioic acid |
In Other Databases
| ChEBI | CHEBI:37924 |
| KEGG | D07471 |
| PubChem | 148192 |
| ChemIDPlus | 198904313 |
| Wikipedia | Atazanavir |
| ChemSpider | 130642 |
| DrugBank | APRD00804 |
| HMDb | HMDB15205 |
| ChEMBL | CHEMBL1163 |