tert-butyl 2-[2-(2-{[(benzyloxy)carbonyl]amino}-3-(1H-imidazol-4-yl)propanamido)-3-carbamoylpropanamido]-3-phenylpropanoate

• ChemBase编号: 181346
• 分子式: C31H38N6O7
• 平均质量: 606.66942
• 单一同位素质量: 606.28019759
• SMILES: C(=O)(NC(C(=O)OC(C)(C)C)Cc1ccccc1)C(NC(=O)C(NC(=O)OCc1ccccc1)Cc1nc[nH]c1)CC(=O)N
• Canonical SMILES: O=C(NC(C(=O)NC(C(=O)NC(C(=O)OC(C)(C)C)Cc1ccccc1)CC(=O)N)Cc1c[nH]cn1)OCc1ccccc1
• InChI: InChI=1S/C31H38N6O7/c1-31(2,3)44-29(41)25(14-20-10-6-4-7-11-20)36-28(40)24(16-26(32)38)35-27(39)23(15-22-17-33-19-34-22)37-30(42)43-18-21-12-8-5-9-13-21/h4-13,17,19,23-25H,14-16,18H2,1-3H3,(H2,32,38)(H,33,34)(H,35,39)(H,36,40)(H,37,42)
• InChIKey: LYAGMCSCYXQWFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-[2-(2-{[(benzyloxy)carbonyl]amino}-3-(1H-imidazol-4-yl)propanamido)-3-carbamoylpropanamido]-3-phenylpropanoate
• IUPAC传统名: tert-butyl 2-[2-(2-{[(benzyloxy)carbonyl]amino}-3-(1H-imidazol-4-yl)propanamido)-3-carbamoylpropanamido]-3-phenylpropanoate

登记号

• PubChem SID: 164237256
• PubChem CID: 3770089

理论计算性质

• Acid pKa: 11.739181
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): 0.7036731
• LogD (pH = 7.4): 1.4356802
• Log P: 1.4859668
• 摩尔折射率: 158.8194 cm^3
• 极化性: 62.15794 Å^3
• 极化表面积: 194.6 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds