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

• ChemBase编号: 166680
• 分子式: C32H45N5O3S
• 平均质量: 579.7964
• 单一同位素质量: 579.32431133
• SMILES: C(N(C(=O)N[C@H](C(=O)N[C@H](C[C@@H]([C@H](Cc1ccccc1)N)O)Cc1ccccc1)C(C)C)C)c1nc(sc1)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@@H]([C@H](Cc1ccccc1)N)O)NC(=O)N(Cc1csc(n1)C(C)C)C)C
• InChI: InChI=1S/C32H45N5O3S/c1-21(2)29(36-32(40)37(5)19-26-20-41-31(35-26)22(3)4)30(39)34-25(16-23-12-8-6-9-13-23)18-28(38)27(33)17-24-14-10-7-11-15-24/h6-15,20-22,25,27-29,38H,16-19,33H2,1-5H3,(H,34,39)(H,36,40)/t25-,27-,28-,29-/m0/s1
• InChIKey: IQKWCORIMSRQGZ-AMEOFWRWSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-{[methyl({2-[(1,1,1,3,3,3-^2H₆)propan-2-yl]-1,3-thiazol-4-yl}methyl)carbamoyl]amino}butanamide
• IUPAC传统名: (2S)-N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-{[methyl({2-[(1,1,1,3,3,3-^2H₆)propan-2-yl]-1,3-thiazol-4-yl}methyl)carbamoyl]amino}butanamide
• 别名: 2S)-N-[(1S,3S,4S)-4-Amino-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]-3-methyl-2-[[[methyl[[2-(1-methylethyl-d6)-4-thiazolyl]methyl]amino]carbonyl]amino]butanamide; Desthiazolylmethyloxycarbonyl Ritonavir-d6

登记号

• PubChem SID: 162260813
• PubChem CID: 46781213

理论计算性质

• Acid pKa: 14.284519
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.3269794
• LogD (pH = 7.4): 2.5268452
• Log P: 4.267939
• 摩尔折射率: 163.9199 cm^3
• 极化性: 64.13499 Å^3
• 极化表面积: 120.58 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Off-White Solid
• 熔点: 73-76°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D297432

A labelled metabolite of the selective HIV protease inhibitor Ritonavir (R535000).

参考文献

• Jaworski, T., et al.: Xenobiotica, 21, 1451 (1991)
• Lee, S., et al.: Biochem. Pharmacol., 49, 1567 (1991)
• Zhang, X., et al.: Drug Metab. Dispos., 24, 23 (1991)