benzyl (2S)-2-{[(1S)-1-{[(1S)-1-{[(2S)-4-chloro-3-oxobutan-2-yl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}pyrrolidine-1-carboxylate

• ChemBase编号: 106471
• 分子式: C35H39ClN4O7
• 平均质量: 663.15976
• 单一同位素质量: 662.25072729
• SMILES: C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C
• InChI: InChI=1S/C35H39ClN4O7/c1-23(31(42)21-36)37-32(43)28(19-24-9-4-2-5-10-24)38-33(44)29(20-25-14-16-27(41)17-15-25)39-34(45)30-13-8-18-40(30)35(46)47-22-26-11-6-3-7-12-26/h2-7,9-12,14-17,23,28-30,41H,8,13,18-22H2,1H3,(H,37,43)(H,38,44)(H,39,45)/t23-,28-,29-,30-/m0/s1
• InChIKey: LBEYINJHUYTWKI-SUFMYBPMSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (2S)-2-{[(1S)-1-{[(1S)-1-{[(2S)-4-chloro-3-oxobutan-2-yl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}pyrrolidine-1-carboxylate
• IUPAC传统名: benzyl (2S)-2-{[(1S)-1-{[(1S)-1-{[(2S)-4-chloro-3-oxobutan-2-yl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}pyrrolidine-1-carboxylate
• 别名: Z-Pro-Tyr-Phe-Ala-CMK; Z-PYFA-CMK; Z-Pro-Tyr-Phe-Ala-Chloromethylketone

登记号

• PubChem SID: 162105703
• PubChem CID: 25108654

理论计算性质

• Acid pKa: 9.499808
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 4.1230216
• LogD (pH = 7.4): 4.119651
• Log P: 4.123065
• 摩尔折射率: 175.2818 cm^3
• 极化性: 68.172356 Å^3
• 极化表面积: 154.14 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false