benzyl N-[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-4-carbamimidamido-1-[(4-methoxynaphthalen-2-yl)carbamoyl]butyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-2-methylpropyl]carbamate

• ChemBase编号: 106564
• 分子式: C42H62N10O7
• 平均质量: 819.00448
• 单一同位素质量: 818.48029437
• SMILES: COc1cc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc2c1cccc2
• Canonical SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)Nc1cc(OC)c2c(c1)cccc2)CCCNC(=N)N)CCCCN)NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C42H62N10O7/c1-27(2)36(52-42(57)59-26-28-14-5-4-6-15-28)40(56)51-33(19-10-12-22-44)39(55)49-32(18-9-11-21-43)38(54)50-34(20-13-23-47-41(45)46)37(53)48-30-24-29-16-7-8-17-31(29)35(25-30)58-3/h4-8,14-17,24-25,27,32-34,36H,9-13,18-23,26,43-44H2,1-3H3,(H,48,53)(H,49,55)(H,50,54)(H,51,56)(H,52,57)(H4,45,46,47)/t32-,33-,34-,36-/m0/s1
• InChIKey: WXZZXNOWSNDFIS-RRNXAADDSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-4-carbamimidamido-1-[(4-methoxynaphthalen-2-yl)carbamoyl]butyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-2-methylpropyl]carbamate
• IUPAC传统名: benzyl N-[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-4-carbamimidamido-1-[(4-methoxynaphthalen-2-yl)carbamoyl]butyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-2-methylpropyl]carbamate
• 别名: Z-Val-Lys-Lys-Arg-MNA; Z-VKLR-MNA; Z-Val-Lys-Lys-Arg-4-Methoxy-2-Naphthylamine

登记号

• PubChem SID: 162105525
• PubChem CID: 25108718

理论计算性质

• Acid pKa: 11.662863
• 质子受体: 11
• 质子供体: 10
• LogD (pH = 5.5): -6.5094543
• LogD (pH = 7.4): -5.6646676
• Log P: 1.4718058
• 摩尔折射率: 236.306 cm^3
• 极化性: 88.76966 Å^3
• 极化表面积: 277.9 Å^2
• 可自由旋转的化学键: 26
• 里宾斯基五规则: false