(2R)-1-[(2S)-6-{[(benzyloxy)carbonyl]amino}-2-{[(1R)-1-carboxy-3-(2H5)phenylpropyl]amino}hexanoyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 161663
• 分子式: C29H37N3O7
• 平均质量: 539.61998
• 单一同位素质量: 539.26315054
• SMILES: c1ccccc1CC[C@@H](N[C@H](C(=O)N1[C@H](CCC1)C(=O)O)CCCCNC(=O)OCc1ccccc1)C(=O)O
• Canonical SMILES: O=C(OCc1ccccc1)NCCCC[C@@H](C(=O)N1CCC[C@@H]1C(=O)O)N[C@@H](C(=O)O)CCc1ccccc1
• InChI: InChI=1S/C29H37N3O7/c33-26(32-19-9-15-25(32)28(36)37)23(31-24(27(34)35)17-16-21-10-3-1-4-11-21)14-7-8-18-30-29(38)39-20-22-12-5-2-6-13-22/h1-6,10-13,23-25,31H,7-9,14-20H2,(H,30,38)(H,34,35)(H,36,37)/t23-,24+,25+/m0/s1
• InChIKey: WIRGFGHUACTNCM-ISJGIBHGSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-[(2S)-6-{[(benzyloxy)carbonyl]amino}-2-{[(1R)-1-carboxy-3-(^2H₅)phenylpropyl]amino}hexanoyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2R)-1-[(2S)-6-{[(benzyloxy)carbonyl]amino}-2-{[(1R)-1-carboxy-3-(^2H₅)phenylpropyl]amino}hexanoyl]pyrrolidine-2-carboxylic acid
• 别名: (S)-1-[N2-(1-Carboxy-3-phenylpropyl)-N-benzyloxycarbonyl-L-lysyl]-L-proline-d5; N-Benzyloxycarbonyl (S)-Lisinopril-d5

登记号

• PubChem SID: 162255798
• PubChem CID: 71313866

理论计算性质

• LogD (pH = 7.4): -1.908104
• Log P: 1.0065776
• 摩尔折射率: 143.0491 cm^3
• 极化性: 56.22203 Å^3
• 极化表面积: 145.27 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false
• Acid pKa: 3.2328968
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.15899774

详细说明

Toronto Research Chemicals - B285757

Protected Lisinopril-d5.