1-Benzyloxycarbonylamino-2-Phenyl-Ethyl)-{2-[1-Carbamoyl-2-(1h-Indol-3-Yl)-Ethylcarbamoyl]-5-Phenyl-Pentyl}-Phosphinic Acid|(1S)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl(2R)-2-{[(1R)-1-carbamoyl...

基本信息

化学结构

分子式

C₃₉H₄₃N₄O₆P

分子量

694.755681

精确质量

694.29202175

电荷

InChI

InChI=1S/C39H43N4O6P/c40-37(44)35(24-32-25-41-34-22-11-10-21-33(32)34)42-38(45)31(20-12-19-28-13-4-1-5-14-28)27-50(47,48)36(23-29-15-6-2-7-16-29)43-39(46)49-26-30-17-8-3-9-18-30/h1-11,13-18,21-22,25,31,35-36,41H,12,19-20,23-24,26-27H2,(H2,40,44)(H,42,45)(H,43,46)(H,47,48)/t31-,35+,36-/m0/s1

InChIKey

YQEMFOGNUTYMTJ-NUHNATIRSA-N

Canonic Smiles

O=C(N[C@@H]([P@](=O)(C[C@@H](C(=O)N[C@@H](C(=O)N)Cc1c[nH]c2c1cccc2)CCCc1ccccc1)O)Cc1ccccc1)OCc1ccccc1

Isomeric Smiles

NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCc1ccccc1)C[P@](=O)(O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1

计算属性

JChem

Acid pKa

1.5434463

质子受体

质子供体