diphenyl [(1R)-1-[(2S)-2-[(2S)-2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}propanamido]propanamido]-2-phenylethyl]phosphonate

• ChemBase编号: 106489
• 分子式: C36H44N5O7PS
• 平均质量: 721.802621
• 单一同位素质量: 721.2699064
• SMILES: C[C@H](NC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](P(=O)(Oc1ccccc1)Oc1ccccc1)Cc1ccccc1)C)C)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C36H44N5O7PS/c1-24(37-31(42)21-13-12-20-30-33-29(23-50-30)39-36(45)41-33)34(43)38-25(2)35(44)40-32(22-26-14-6-3-7-15-26)49(46,47-27-16-8-4-9-17-27)48-28-18-10-5-11-19-28/h3-11,14-19,24-25,29-30,32-33H,12-13,20-23H2,1-2H3,(H,37,42)(H,38,43)(H,40,44)(H2,39,41,45)/t24-,25-,29-,30-,32+,33-/m0/s1
• InChIKey: LJEXZMKHWCOTHT-YZVIDYMHSA-N

名称和登记号

名称

• IUPAC标准名: diphenyl [(1R)-1-[(2S)-2-[(2S)-2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}propanamido]propanamido]-2-phenylethyl]phosphonate
• IUPAC传统名: diphenyl (1R)-1-[(2S)-2-[(2S)-2-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}propanamido]propanamido]-2-phenylethylphosphonate
• 别名: Biotin-Ala-Ala-Phep(OPh)2; Biotin-AA-Phep(OPh)2; Biotin-Ala-Ala-Phep(OPh)2

登记号

• PubChem SID: 162105499
• PubChem CID: 25108667

理论计算性质

• Acid pKa: 11.672635
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): 3.921332
• LogD (pH = 7.4): 3.9213114
• Log P: 3.9213324
• 摩尔折射率: 189.7738 cm^3
• 极化性: 74.91209 Å^3
• 极化表面积: 163.96 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 03DAP022C

A specific Serine protease inhibitor for Cathepsin G and Chymotrypsin.

参考文献

• Abuelyaman, A.S. et al., Arc. Biochem. Biophys., 344(2):271 (1997).