methyl 3-{[(1S)-5-amino-1-{[(2S)-1-[(2S)-2-{[(1S)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]-2-methylpropyl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}pentyl]carbamoyl}propanoate

• ChemBase编号: 106577
• 分子式: C35H50N6O8
• 平均质量: 682.8069
• 单一同位素质量: 682.36901259
• SMILES: COC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)Nc1cc(OC)c2c(c1)cccc2
• Canonical SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)Nc1cc(OC)c2c(c1)cccc2)C(C)C)C)NC(=O)CCC(=O)OC
• InChI: InChI=1S/C35H50N6O8/c1-21(2)31(34(46)38-24-19-23-11-6-7-12-25(23)28(20-24)48-4)40-33(45)27-14-10-18-41(27)35(47)22(3)37-32(44)26(13-8-9-17-36)39-29(42)15-16-30(43)49-5/h6-7,11-12,19-22,26-27,31H,8-10,13-18,36H2,1-5H3,(H,37,44)(H,38,46)(H,39,42)(H,40,45)/t22-,26-,27-,31-/m0/s1
• InChIKey: WBCHDBHOLKRXRG-KZQYUPISSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(1S)-5-amino-1-{[(2S)-1-[(2S)-2-{[(1S)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]-2-methylpropyl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}pentyl]carbamoyl}propanoate
• IUPAC传统名: methyl 3-{[(1S)-5-amino-1-{[(2S)-1-[(2S)-2-{[(1S)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]-2-methylpropyl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}pentyl]carbamoyl}propanoate
• 别名: MeOSuc-Lys-Ala-Pro-Val-MNA; MeOSuc-KAPV-MNA; MeOSuc-Lys-Ala-Pro-Val-4-Methoxy-2-Naphthylamine

登记号

• PubChem SID: 162105969
• PubChem CID: 25108730

理论计算性质

• Acid pKa: 11.95911
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -2.1282601
• LogD (pH = 7.4): -1.7077483
• Log P: 0.8957026
• 摩尔折射率: 182.6833 cm^3
• 极化性: 72.18205 Å^3
• 极化表面积: 198.26 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false