benzyl N-[(1S)-1-{[(2S)-1-(benzylsulfanyl)-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamate

• ChemBase编号: 106662
• 分子式: C32H36N6O4S
• 平均质量: 600.73104
• 单一同位素质量: 600.25187466
• SMILES: NC(=N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OCc1ccccc1)C(=O)SCc1ccccc1
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)SCc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C32H36N6O4S/c33-31(34)35-17-9-16-27(30(40)43-21-23-12-5-2-6-13-23)37-29(39)28(18-24-19-36-26-15-8-7-14-25(24)26)38-32(41)42-20-22-10-3-1-4-11-22/h1-8,10-15,19,27-28,36H,9,16-18,20-21H2,(H,37,39)(H,38,41)(H4,33,34,35)/t27-,28-/m0/s1
• InChIKey: OOFJGEWERZZGIV-NSOVKSMOSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(1S)-1-{[(2S)-1-(benzylsulfanyl)-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamate
• IUPAC传统名: benzyl N-[(1S)-1-{[(2S)-1-(benzylsulfanyl)-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamate
• 别名: Z-Trp-Arg-Thiobenzyl Ester; Z-WR-Thiobenzyl Ester; Z-Trp-Arg-Thiobenzyl Ester

登记号

• PubChem SID: 162105608
• PubChem CID: 25108808

理论计算性质

• Acid pKa: 12.609752
• 质子受体: 6
• 质子供体: 6
• LogD (pH = 5.5): 1.9980364
• LogD (pH = 7.4): 2.0017776
• Log P: 4.1044335
• 摩尔折射率: 178.3326 cm^3
• 极化性: 66.09656 Å^3
• 极化表面积: 162.19 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

参考文献

• McRae, B.J. et al., Biochem., 20:7196 (1981).