1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[(2S)-3-methyl-2-{[methyl({2-[(1,1,1,3,3,3-2H6)propan-2-yl]-1,3-thiazol-4-yl}methyl)carbamoyl]amino}butanamido]-1,6-diphenylhexan-2-yl]carbamate

• ChemBase编号: 177573
• 分子式: C37H48N6O5S2
• 平均质量: 720.94422
• 单一同位素质量: 720.31276067
• SMILES: n1csc(c1)COC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: O=C(N[C@H]([C@H](C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)N(Cc1csc(n1)C(C)C)C)O)Cc1ccccc1)OCc1cncs1
• InChI: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
• InChIKey: NCDNCNXCDXHOMX-XGKFQTDJSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[(2S)-3-methyl-2-{[methyl({2-[(1,1,1,3,3,3-^2H₆)propan-2-yl]-1,3-thiazol-4-yl}methyl)carbamoyl]amino}butanamido]-1,6-diphenylhexan-2-yl]carbamate
• IUPAC传统名: 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[(2S)-3-methyl-2-{[methyl({2-[(1,1,1,3,3,3-^2H₆)propan-2-yl]-1,3-thiazol-4-yl}methyl)carbamoyl]amino}butanamido]-1,6-diphenylhexan-2-yl]carbamate
• 别名: (3S,4S,6S,9S)-4-Hydroxy-12-methyl-9-(1-methylethyl-d6)-13-[2-(1-methylethyl)-4-thiazolyl]-8,11-dioxo-3,6-bis(phenylmethyl)-2,7,10,12-tetraazatridecanoic Acid 5-thiazolylmethyl Ester; A 84538-d6; ABT 538-d6; Norvir-d6; Ritonavir-d6

登记号

• PubChem SID: 164233483
• PubChem CID: 45040375

理论计算性质

• Acid pKa: 13.678454
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 5.221135
• LogD (pH = 7.4): 5.2217736
• Log P: 5.221782
• 摩尔折射率: 194.5924 cm^3
• 极化性: 75.68005 Å^3
• 极化表面积: 145.78 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White Solid

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - R535002

A deuterated selective HIV protease inhibitor Ritonavir (R535000).

参考文献

• Daluge, S., et al.: Antimicrob. Agents Chemother., 38, 1590 (1994)
• Ammaranond, P., et al.: J. Clin. Virol., 26, 153 (1994)
• Harrigan, P., et al.: J. Infect. Dis., 191, 339 (1994)
• Miller, J., et al.: Bioorg. Med. Chem. Lett., 16, 1788 (2006)