(2S)-2-{[(2S)-1-(2-aminobenzoyl)pyrrolidin-2-yl]formamido}-5-carbamimidamido-N-({[(4-nitrophenyl)methyl]carbamoyl}methyl)pentanamide

• ChemBase编号: 187293
• 分子式: C27H35N9O6
• 平均质量: 581.6235
• 单一同位素质量: 581.27102989
• SMILES: C(=O)(N1[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCc2ccc([N+](=O)[O-])cc2)CCCNC(=N)N)CCC1)c1c(N)cccc1
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)NCC(=O)NCc1ccc(cc1)[N+](=O)[O-])NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1N
• InChI: InChI=1S/C27H35N9O6/c28-20-6-2-1-5-19(20)26(40)35-14-4-8-22(35)25(39)34-21(7-3-13-31-27(29)30)24(38)33-16-23(37)32-15-17-9-11-18(12-10-17)36(41)42/h1-2,5-6,9-12,21-22H,3-4,7-8,13-16,28H2,(H,32,37)(H,33,38)(H,34,39)(H4,29,30,31)/t21-,22-/m0/s1
• InChIKey: ZLQLGLFGTQNAAJ-VXKWHMMOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(2S)-1-(2-aminobenzoyl)pyrrolidin-2-yl]formamido}-5-carbamimidamido-N-({[(4-nitrophenyl)methyl]carbamoyl}methyl)pentanamide
• IUPAC传统名: (2S)-2-{[(2S)-1-(2-aminobenzoyl)pyrrolidin-2-yl]formamido}-5-carbamimidamido-N-({[(4-nitrophenyl)methyl]carbamoyl}methyl)pentanamide

登记号

• PubChem SID: 164243203
• PubChem CID: 16396786

理论计算性质

• Acid pKa: 12.147203
• 质子受体: 10
• 质子供体: 7
• LogD (pH = 5.5): -2.6988647
• LogD (pH = 7.4): -2.6931045
• Log P: -0.6922912
• 摩尔折射率: 165.184 cm^3
• 极化性: 57.578873 Å^3
• 极化表面积: 241.35 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Diastereomers Tautomers
• 分类: Derivatives & analogs of Natural Compounds