1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[(2S)-3-methyl-2-[(methylcarbamoyl)amino]butanamido]-1,6-diphenylhexan-2-yl]carbamate

• ChemBase编号: 166326
• 分子式: C30H39N5O5S
• 平均质量: 581.72616
• 单一同位素质量: 581.26719037
• 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)NC
• Canonical SMILES: CNC(=O)N[C@H](C(=O)N[C@H](C[C@@H]([C@H](Cc1ccccc1)NC(=O)OCc1scnc1)O)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C30H39N5O5S/c1-20(2)27(35-29(38)31-3)28(37)33-23(14-21-10-6-4-7-11-21)16-26(36)25(15-22-12-8-5-9-13-22)34-30(39)40-18-24-17-32-19-41-24/h4-13,17,19-20,23,25-27,36H,14-16,18H2,1-3H3,(H,33,37)(H,34,39)(H2,31,35,38)/t23-,25-,26-,27-/m0/s1
• InChIKey: UVQJGJZZUNOHCX-MNUOIFNESA-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-[(methylcarbamoyl)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-[(methylcarbamoyl)amino]butanamido]-1,6-diphenylhexan-2-yl]carbamate
• 别名: (3S,4S,6S,9S)-4-Hydroxy-9-(1-methylethyl)-8,11-dioxo-3,6-bis(phenylmethyl)-2,7,10,12-tetraazatridecanoic Acid 5-Thiazolylmethyl Ester; Des(isopropylthiazolyl) Ritonavir

登记号

• CAS号: 176655-57-5
• PubChem SID: 162260459
• PubChem CID: 66832582

理论计算性质

• Acid pKa: 13.705565
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): 3.1667278
• LogD (pH = 7.4): 3.1667805
• Log P: 3.1667814
• 摩尔折射率: 156.7548 cm^3
• 极化性: 61.022823 Å^3
• 极化表面积: 141.68 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - D290210

A metabolite of Ritonavir (R535000), an orally active HIV-1 protease inhibitor.

参考文献

• Jaworski, T., et al.: Xenobiotica, 21, 1451 (1991)
• Balani, S., et al.: Drug Metab. Dispos., 23, 185 (1991)
• Lee, S., et al.: Biochem. Pharmacol., 49, 1567 (1991)