benzyl N-[(1S)-4-carbamimidamido-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]-3-methylbutyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)carbamoyl]butyl]carbamate

• ChemBase编号: 106579
• 分子式: C51H61N9O8
• 平均质量: 928.08554
• 单一同位素质量: 927.46430996
• SMILES: COc1cc(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc2ccccc2)cc2c1cccc2
• Canonical SMILES: COc1cc(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)OCc2ccccc2)CCCNC(=N)N)Cc2ccccc2)CC(C)C)cc2c1cccc2
• InChI: InChI=1S/C51H61N9O8/c1-33(2)26-41(47(63)56-38-29-37-22-13-14-23-39(37)44(30-38)67-3)58-49(65)43(28-35-18-9-5-10-19-35)59-48(64)42(27-34-16-7-4-8-17-34)57-45(61)31-55-46(62)40(24-15-25-54-50(52)53)60-51(66)68-32-36-20-11-6-12-21-36/h4-14,16-23,29-30,33,40-43H,15,24-28,31-32H2,1-3H3,(H,55,62)(H,56,63)(H,57,61)(H,58,65)(H,59,64)(H,60,66)(H4,52,53,54)/t40-,41-,42-,43-/m0/s1
• InChIKey: AYUHAOVMAJWLAA-MXGQMUSSSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(1S)-4-carbamimidamido-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]-3-methylbutyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)carbamoyl]butyl]carbamate
• IUPAC传统名: benzyl N-[(1S)-4-carbamimidamido-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]-3-methylbutyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)carbamoyl]butyl]carbamate
• 别名: Z-Arg-Gly-Phe-Phe-Leu-MNA; Z-RGFFL-MNA; Z-Arg-Gly-Phe-Phe-Leu-4-Methoxy-2-Naphthylamine

登记号

• PubChem SID: 162106015
• PubChem CID: 25108732

理论计算性质

• Acid pKa: 11.562562
• 质子受体: 10
• 质子供体: 9
• LogD (pH = 5.5): 2.3762996
• LogD (pH = 7.4): 2.3816736
• Log P: 4.2243524
• 摩尔折射率: 268.4011 cm^3
• 极化性: 100.58108 Å^3
• 极化表面积: 254.96 Å^2
• 可自由旋转的化学键: 25
• 里宾斯基五规则: false