Atazanavir-d18

Category	Human immunodeficiency Virus (HIV)
CAS	1092540-52-7
Description	Labelled Atazanavir. Atazanavir is a novel and potent azapeptide protease inhibitor that specifically inhibits the human immunodeficiency virus type 1 (HIV-1) protease enzyme with inhibition constant Ki of 66 nmol/L and also inhibits the viral replication of HIV-1 with 50% effective concentration EC50 ranging from 2.6 to 5.3 nmol/L. Atazanavir binds to HIV-1 protease preventing the cleavage of gag and gag-pol polyproteins, which results in the formation of immature virions in HIV-1-infected cells. Atazanavir has a different C-2 symmetric chemical structure and a generally greater antiretroviral potency in various HIV strains compared to other protease inhibitors, including indinavir, nelfinavir, ritonavir, saquinavir and amprenavir.

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Synonyms	1092540-52-7;Atazanavir-d18;Deuterated Atazanivir-D3-3;Methyl N-[(2S)-4,4,4-trideuterio-1-[[(2S,3S)-3-hydroxy-1-phenyl-4-[(4-pyridin-2-ylphenyl)methyl-[[(2S)-4,4,4-trideuterio-2-(methoxycarbonylamino)-3,3-bis(trideuteriomethyl)butanoyl]amino]amino]butan-2-yl]amino]-1-oxo-3,3-bis(trideuteriomethyl)butan-2-yl]carbamate;Atazanavir (D18);SCHEMBL1079811;DTXSID10648856;HY-17367S1;(3S,8S,9S,12S)-3,12-Bis[1,1-di(methyl-d3)ethyl-2,2,2-d3]-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-2,5,6,10,13-pentaazatetradecanedioic Acid 1,14-Dimethyl Ester;DA-72702;CS-0020040;A936165;Atazanavir-d18; 2,5,6,10,13-Pentaazatetradecanedioic acid, 3,12-bis[1,1-di(methyl-d3)ethyl-2,2,2-d3]-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-, 1,14-dimethyl ester, (3S,8S,9S,12S)-; Atazanavir-d18; Atazanavir D18 (di-tert-butyl D8);Methyl ((5S,10S,11S,14S)-11-benzyl-10-hydroxy-15,15-bis(methyl-d3)-5-(2-(methyl-d3)propan-2-yl-1,1,1,3,3,3-d6)-3,6,13-trioxo-8-(4-(pyridin-2-yl)benzyl)-2-oxa-4,7,8,12-tetraazahexadecan-14-yl-16,16,16-d3)carbamate;Methyl [(5S,10S,11S,14S)-11-benzyl-10-hydroxy-15,15-bis[(~2~H_3_)methyl]-5-[2-(~2~H_3_)methyl(~2~H_6_)propan-2-yl]-3,6,13-trioxo-8-{[4-(pyridin-2-yl)phenyl]methyl}(16,16,16-~2~H_3_)-2-oxa-4,7,8,12-tetraazahexadecan-14-yl]carbamate;
IUPAC Name	methyl N-[(2S)-4,4,4-trideuterio-1-[[(2S,3S)-3-hydroxy-1-phenyl-4-[(4-pyridin-2-ylphenyl)methyl-[[(2S)-4,4,4-trideuterio-2-(methoxycarbonylamino)-3,3-bis(trideuteriomethyl)butanoyl]amino]amino]butan-2-yl]amino]-1-oxo-3,3-bis(trideuteriomethyl)butan-2-yl]carbamate
Molecular Weight	722.97
Molecular Formula	C38H34D18N6O7
Canonical SMILES	COC(N[C@@H](C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C(N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(NC([C@H](C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])NC(OC)=O)=O)CC2=CC=C(C3=CC=CC=N3)C=C2)=O)=O
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/i1D3,2D3,3D3,4D3,5D3,6D3
InChIKey	AXRYRYVKAWYZBR-AAPVVJSESA-N
Purity	> 98%
Storage	Please store the product under the recommended conditions in the Certificate of Analysis.