benzyl N-[(2S)-6-amino-1-[(2S)-2-{[(1S)-4-carbamimidamido-1-[(4-methoxynaphthalen-2-yl)carbamoyl]butyl]carbamoyl}pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate

• ChemBase编号: 106587
• 分子式: C36H48N8O6
• 平均质量: 688.81632
• 单一同位素质量: 688.3696813
• SMILES: COc1cc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)OCc2ccccc2)cc2c1cccc2
• Canonical SMILES: NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)Nc1cc(OC)c2c(c1)cccc2)CCCNC(=N)N)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C36H48N8O6/c1-49-31-22-26(21-25-13-5-6-14-27(25)31)41-32(45)28(16-9-19-40-35(38)39)42-33(46)30-17-10-20-44(30)34(47)29(15-7-8-18-37)43-36(48)50-23-24-11-3-2-4-12-24/h2-6,11-14,21-22,28-30H,7-10,15-20,23,37H2,1H3,(H,41,45)(H,42,46)(H,43,48)(H4,38,39,40)/t28-,29-,30-/m0/s1
• InChIKey: VCWGYYOPGKCQGV-DTXPUJKBSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(2S)-6-amino-1-[(2S)-2-{[(1S)-4-carbamimidamido-1-[(4-methoxynaphthalen-2-yl)carbamoyl]butyl]carbamoyl}pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
• IUPAC传统名: benzyl N-[(2S)-6-amino-1-[(2S)-2-{[(1S)-4-carbamimidamido-1-[(4-methoxynaphthalen-2-yl)carbamoyl]butyl]carbamoyl}pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
• 别名: Ac-Lys-Pro-Arg-MNA; Ac-KPR-MNA; Ac-Lys-Pro-Arg-4-Methoxy-2-Naphthylamine

登记号

• PubChem SID: 162105628
• PubChem CID: 25108740

理论计算性质

• Acid pKa: 12.374419
• 质子受体: 9
• 质子供体: 7
• LogD (pH = 5.5): -3.4318979
• LogD (pH = 7.4): -3.0079668
• Log P: 1.6352495
• 摩尔折射率: 200.3899 cm^3
• 极化性: 74.252594 Å^3
• 极化表面积: 213.99 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false