3-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-(4-hydroxyphenyl)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}propanoic acid

• ChemBase编号: 106570
• 分子式: C41H55N5O9
• 平均质量: 761.9035
• 单一同位素质量: 761.39997837
• SMILES: COc1cc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)O)C(C)C)cc2c1cccc2
• Canonical SMILES: COc1cc(NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCC(=O)O)CC(C)C)CC(C)C)Cc2ccc(cc2)O)cc2c1cccc2
• InChI: InChI=1S/C41H55N5O9/c1-23(2)18-31(43-35(48)16-17-36(49)50)39(52)44-32(19-24(3)4)40(53)46-37(25(5)6)41(54)45-33(20-26-12-14-29(47)15-13-26)38(51)42-28-21-27-10-8-9-11-30(27)34(22-28)55-7/h8-15,21-25,31-33,37,47H,16-20H2,1-7H3,(H,42,51)(H,43,48)(H,44,52)(H,45,54)(H,46,53)(H,49,50)/t31-,32-,33-,37-/m0/s1
• InChIKey: QJJMEIQMVIBXAL-GIOIUPFBSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-(4-hydroxyphenyl)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}propanoic acid
• IUPAC传统名: 3-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-(4-hydroxyphenyl)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}propanoic acid
• 别名: Suc-Leu-Leu-Val-Tyr-MNA; Suc-LLVY-MNA; Suc-Leu-Leu-Val-Tyr-4-Methoxy-2-Naphthylamine

登记号

• PubChem SID: 162105528
• PubChem CID: 25108723

理论计算性质

• Acid pKa: 4.326521
• 质子受体: 9
• 质子供体: 7
• LogD (pH = 5.5): 3.2702222
• LogD (pH = 7.4): 1.5231009
• Log P: 4.470025
• 摩尔折射率: 206.86 cm^3
• 极化性: 81.31387 Å^3
• 极化表面积: 212.26 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false