sulfuric acid 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

• ChemBase编号: 72896
• 分子式: C38H54N6O11S
• 平均质量: 802.93396
• 单一同位素质量: 802.35712758
• SMILES: O(C(=O)N[C@H](C(=O)N[C@H]([C@H](CN(NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccc(cc1)c1ncccc1)O)Cc1ccccc1)C(C)(C)C)C.S(=O)(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.COC(=O)N[C@@H](C(C)(C)C)C(=O)NN(Cc1ccc(cc1)c1ccccn1)C[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O
• InChI: InChI=1S/C38H52N6O7.H2O4S/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;1-5(2,3)4/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47);(H2,1,2,3,4)/t29-,30-,31+,32+;/m0./s1
• InChIKey: DQSGVVGOPRWTKI-QVFAWCHISA-N

名称和登记号

名称

• IUPAC标准名: sulfuric acid 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; sulfuric acid 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
• IUPAC传统名: atazanavir; sulfuric acid; sulfuric acid 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
• 别名: BMS-232632-05; CGP-73547; Reyataz; Zrivada; Atazanavir sulfate

登记号

• CAS号: 229975-97-7
• MDL号: MFCD08067748
• PubChem SID: 162037816
• PubChem CID: 158550

理论计算性质

• Acid pKa: 11.919422
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 4.5060835
• LogD (pH = 7.4): 4.5393934
• Log P: 4.5398483
• 摩尔折射率: 191.8025 cm^3
• 极化性: 76.91037 Å^3
• 极化表面积: 171.22 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: -20°C

药理学性质

• 作用靶点: HIV protease

产品相关信息

• 纯度: 95+%
• 成盐信息: Sulfate

详细说明

Selleck Chemicals - S2204

Research Area: Cancer
Biological Activity:
Atazanavir is an antiretroviral drug of the protease inhibitor (PI) class. Like other antiretrovirals, it is used to treat infection of human immunodeficiency virus (HIV). Atazanavir is distinguished from other PIs in that it can be given once-daily (rather than requiring multiple doses per day) and has lesser effects on the patient’s lipid profile (the amounts of cholesterol and other fatty substances in the blood). Like other protease inhibitors, it is used only in combination with other HIV medications. [1]

参考文献

• Xu et al. Org Proc Res Dev, 2002, 6 (3): 323–328