benzyl N-[(1S)-1-{[(1S)-5-amino-1-{[(1S)-3-(methylsulfanyl)-1-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}propyl]carbamoyl}pentyl]carbamoyl}-2-methylpropyl]carbamate

• ChemBase编号: 106338
• 分子式: C34H42F3N5O7S
• 平均质量: 721.7867896
• 单一同位素质量: 721.27570437
• SMILES: CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• Canonical SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)CCSC)NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C34H42F3N5O7S/c1-20(2)29(42-33(47)48-19-21-9-5-4-6-10-21)32(46)41-25(11-7-8-15-38)31(45)40-26(14-16-50-3)30(44)39-22-12-13-23-24(34(35,36)37)18-28(43)49-27(23)17-22/h4-6,9-10,12-13,17-18,20,25-26,29H,7-8,11,14-16,19,38H2,1-3H3,(H,39,44)(H,40,45)(H,41,46)(H,42,47)/t25-,26-,29-/m0/s1
• InChIKey: QACWZXGNCWKZPK-ZEZDXWPOSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(1S)-1-{[(1S)-5-amino-1-{[(1S)-3-(methylsulfanyl)-1-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}propyl]carbamoyl}pentyl]carbamoyl}-2-methylpropyl]carbamate
• IUPAC传统名: benzyl N-[(1S)-1-{[(1S)-5-amino-1-{[(1S)-3-(methylsulfanyl)-1-{[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyl}propyl]carbamoyl}pentyl]carbamoyl}-2-methylpropyl]carbamate
• 别名: Z-Val-Lys-Met-AFC; Z-VKM-AFC; Z-Val-Lys-Met-7-Amino-4-trifluoromethylcoumarin

登记号

• PubChem SID: 162105410
• PubChem CID: 25108558

理论计算性质

• Acid pKa: 11.665003
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): 0.8021883
• LogD (pH = 7.4): 1.2235388
• Log P: 3.681107
• 摩尔折射率: 183.151 cm^3
• 极化性: 69.69597 Å^3
• 极化表面积: 177.95 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 03AFC115

A fluorogenic substrate for Amyloid A4-Generating Enzyme.

参考文献

• Ishiura, S. et al., Neurosci. Lett., 115:323 (1990).