benzyl N-[(1S)-1-{[(2S)-4-($l^{5},-diazynylidene)-3-oxo-1-phenylbutan-2-yl]carbamoyl}-2-phenylethyl]carbamate

• ChemBase编号: 106496
• 分子式: C27H26N4O4
• 平均质量: 470.51974
• 单一同位素质量: 470.19540533
• SMILES: [N-]=[N+]=CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
• Canonical SMILES: [N-]=[N+]=CC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C27H26N4O4/c28-29-18-25(32)23(16-20-10-4-1-5-11-20)30-26(33)24(17-21-12-6-2-7-13-21)31-27(34)35-19-22-14-8-3-9-15-22/h1-15,18,23-24H,16-17,19H2,(H,30,33)(H,31,34)/t23-,24-/m0/s1
• InChIKey: JIFSOVRQDDYNAH-ZEQRLZLVSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(1S)-1-{[(2S)-4-($l^{5},-diazynylidene)-3-oxo-1-phenylbutan-2-yl]carbamoyl}-2-phenylethyl]carbamate
• IUPAC传统名: benzyl N-[(1S)-1-{[(2S)-4-($l^{5},-diazynylidene)-3-oxo-1-phenylbutan-2-yl]carbamoyl}-2-phenylethyl]carbamate
• 别名: Z-Phe-Phe-DMK; Z-FF-DMK; Z-Phe-Phe-Diazomethylketone

登记号

• PubChem SID: 162105485
• PubChem CID: 5486921

理论计算性质

• Acid pKa: 8.971151
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2709548
• LogD (pH = 7.4): 3.2683551
• Log P: 3.270989
• 摩尔折射率: 129.8201 cm^3
• 极化性: 50.55703 Å^3
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 03DK002

A Cysteine protease inhibitor for Cathepsin L.

参考文献

• Green, C.D.J. and Shaw, E., J. Biol. Chem., 256:1923 (1981).
• Kirscke, H. and Shaw, E., Biochem. Biophys. Res. Comm., 101:454 (1981).