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

• ChemBase编号: 106558
• 分子式: C29H35N7O6
• 平均质量: 577.6315
• 单一同位素质量: 577.26488188
• SMILES: COc1cc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)OCc2ccccc2)cc2c1cccc2
• Canonical SMILES: COc1cc(NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)OCc2ccccc2)CCCNC(=N)N)cc2c1cccc2
• InChI: InChI=1S/C29H35N7O6/c1-41-24-15-21(14-20-10-5-6-11-22(20)24)35-27(39)23(12-7-13-32-28(30)31)36-26(38)17-33-25(37)16-34-29(40)42-18-19-8-3-2-4-9-19/h2-6,8-11,14-15,23H,7,12-13,16-18H2,1H3,(H,33,37)(H,34,40)(H,35,39)(H,36,38)(H4,30,31,32)/t23-/m0/s1
• InChIKey: KZPIYKPHCXHBIA-QHCPKHFHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162106014
• PubChem CID: 21125824

理论计算性质

• Acid pKa: 11.70491
• 质子受体: 8
• 质子供体: 7
• LogD (pH = 5.5): -1.6862049
• LogD (pH = 7.4): -1.6820202
• Log P: 0.30146727
• 摩尔折射率: 166.4008 cm^3
• 极化性: 60.580177 Å^3
• 极化表面积: 196.76 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 03MNA056

A fluorogenic/colorimetric substrate for Plasminogen Activator.

参考文献

• Huseby, R.M. et al., Throm. Res., 10:679 (1977).
• Suido, N.M.E. et al., J. Periodontal Res., 22:412 (1987).