3-{[(1S,3aR,6aS)-2-[(2S)-2-[(2S)-2-cyclohexyl-2-(pyrazin-2-ylformamido)acetamido]-3,3-dimethylbutanoyl]-octahydrocyclopenta[c]pyrrol-1-yl]formamido}-N-[(2,2,3,3-2H4)cyclopropyl]-2-oxohexanamide

• ChemBase编号: 178053
• 分子式: C36H53N7O6
• 平均质量: 679.84932
• 单一同位素质量: 679.40573245
• SMILES: C1CC[C@H]2[C@@H]1CN([C@@H]2C(=O)NC(C(=O)C(=O)NC1CC1)CCC)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1nccnc1)C1CCCCC1)C(C)(C)C
• Canonical SMILES: CCCC(C(=O)C(=O)NC1CC1)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C1CCCCC1)NC(=O)c1nccnc1
• InChI: InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25?,27-,28-,30+/m0/s1
• InChIKey: BBAWEDCPNXPBQM-IGSHNTALSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1S,3aR,6aS)-2-[(2S)-2-[(2S)-2-cyclohexyl-2-(pyrazin-2-ylformamido)acetamido]-3,3-dimethylbutanoyl]-octahydrocyclopenta[c]pyrrol-1-yl]formamido}-N-[(2,2,3,3-^2H₄)cyclopropyl]-2-oxohexanamide
• IUPAC传统名: 3-{[(1S,3aR,6aS)-2-[(2S)-2-[(2S)-2-cyclohexyl-2-(pyrazin-2-ylformamido)acetamido]-3,3-dimethylbutanoyl]-hexahydro-1H-cyclopenta[c]pyrrol-1-yl]formamido}-N-[(2,2,3,3-^2H₄)cyclopropyl]-2-oxohexanamide
• 别名: (1S,3aR,6aS)-(2S)-2-Cyclohexyl-N-(2-pyrazinylcarbonyl)glycyl-3-methyl-L-valyl-N-[(1S)-1-[2-[(cyclopropyl-d4)amino]-2-oxoacetyl]butyl]octahydrocyclopenta[c]pyrrole-1-carboxamide; LY 570310-d4; MP 424-d4; VRT 111950-d4; VX 950-d4; Telaprevir-d4

登记号

• PubChem SID: 164233963
• PubChem CID: 71752310

理论计算性质

• Acid pKa: 11.857239
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 2.580292
• LogD (pH = 7.4): 2.5802789
• Log P: 2.5802922
• 摩尔折射率: 180.0403 cm^3
• 极化性: 70.54791 Å^3
• 极化表面积: 179.56 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - T015652

A labelled peptidomimetic inhibitor of hepatitis C virus protease.

参考文献

• Kieffer, T., et al.: Hepatology, 46, 631 (2007)
• Zhou, Y., et al.: Antimicrob. Agents Chemother., 52, 110 (2007)
• Hezode, C., et al.: N. Engl. J. Med., 360, 1839 (2007)