(3S)-3-{[(1S)-1-{[(R)-(4-carbamimidoylphenyl)(diphenoxyphosphoryl)methyl]carbamoyl}-2-phenylethyl]carbamoyl}-3-[(2S)-2-acetamido-3-(1H-imidazol-4-yl)propanamido]propanoic acid

• ChemBase编号: 106491
• 分子式: C41H43N8O9P
• 平均质量: 822.802081
• 单一同位素质量: 822.28906163
• SMILES: CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](c1ccc(cc1)C(=N)N)P(=O)(Oc1ccccc1)Oc1ccccc1
• Canonical SMILES: OC(=O)C[C@@H](C(=O)N[C@H](C(=O)N[C@H](P(=O)(Oc1ccccc1)Oc1ccccc1)c1ccc(cc1)C(=N)N)Cc1ccccc1)NC(=O)[C@H](Cc1nc[nH]c1)NC(=O)C
• InChI: InChI=1S/C41H43N8O9P/c1-26(50)46-34(22-30-24-44-25-45-30)38(53)48-35(23-36(51)52)39(54)47-33(21-27-11-5-2-6-12-27)40(55)49-41(29-19-17-28(18-20-29)37(42)43)59(56,57-31-13-7-3-8-14-31)58-32-15-9-4-10-16-32/h2-20,24-25,33-35,41H,21-23H2,1H3,(H3,42,43)(H,44,45)(H,46,50)(H,47,54)(H,48,53)(H,49,55)(H,51,52)/t33-,34-,35-,41+/m0/s1
• InChIKey: UFWKZQNEOHZSGZ-XGWKGDOESA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-{[(1S)-1-{[(R)-(4-carbamimidoylphenyl)(diphenoxyphosphoryl)methyl]carbamoyl}-2-phenylethyl]carbamoyl}-3-[(2S)-2-acetamido-3-(1H-imidazol-4-yl)propanamido]propanoic acid
• IUPAC传统名: (3S)-3-{[(1S)-1-{[(R)-(4-carbamimidoylphenyl)(diphenoxyphosphoryl)methyl]carbamoyl}-2-phenylethyl]carbamoyl}-3-[(2S)-2-acetamido-3-(1H-imidazol-4-yl)propanamido]propanoic acid
• 别名: Ac-His-Asp-Phe-(4-AmPhGly)p(OPh)2; Ac-HDF-(4-AmPhGly)p(OPh)2; Ac-His-Asp-Phe-(4-AmPhGly)p(OPh)2

登记号

• PubChem SID: 162105482
• PubChem CID: 25108669

理论计算性质

• Acid pKa: 4.03032
• 质子受体: 10
• 质子供体: 8
• LogD (pH = 5.5): -0.2635903
• LogD (pH = 7.4): 0.5608405
• Log P: 0.60817826
• 摩尔折射率: 224.1215 cm^3
• 极化性: 83.21519 Å^3
• 极化表面积: 267.78 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false