benzyl N-[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl]carbamoyl}ethyl]carbamoyl}-2-phenylethyl]carbamate

• ChemBase编号: 106417
• 分子式: C36H41N7O7
• 平均质量: 683.75344
• 单一同位素质量: 683.30674669
• SMILES: C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc2c(c1)oc(=O)cc2C
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C36H41N7O7/c1-22-18-31(44)50-30-20-26(15-16-27(22)30)41-33(46)28(14-9-17-39-35(37)38)42-32(45)23(2)40-34(47)29(19-24-10-5-3-6-11-24)43-36(48)49-21-25-12-7-4-8-13-25/h3-8,10-13,15-16,18,20,23,28-29H,9,14,17,19,21H2,1-2H3,(H,40,47)(H,41,46)(H,42,45)(H,43,48)(H4,37,38,39)/t23-,28-,29-/m0/s1
• InChIKey: WEHXJEKJGFFEBW-OIFPXGRLSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl]carbamoyl}ethyl]carbamoyl}-2-phenylethyl]carbamate
• IUPAC传统名: benzyl N-[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl]carbamoyl}ethyl]carbamoyl}-2-phenylethyl]carbamate
• 别名: Z-Phe-Ala-Arg-AMC; Z-FAR-AMC; Z-Phe-Ala-Arg-7-Amino-4-Methylcoumarin

登记号

• PubChem SID: 162105446
• PubChem CID: 25108607

理论计算性质

• Acid pKa: 11.611993
• 质子受体: 8
• 质子供体: 7
• LogD (pH = 5.5): 0.38536385
• LogD (pH = 7.4): 0.3904062
• Log P: 2.3536038
• 摩尔折射率: 196.8668 cm^3
• 极化性: 71.06748 Å^3
• 极化表面积: 213.83 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 03AMC062

A fluorogenic substrate for Plasma Kallikrein.