benzyl (2S)-6-{[(5S)-6-(benzyloxy)-5-{[(benzyloxy)carbonyl]amino}-6-oxohexyl]amino}-2-{[(benzyloxy)carbonyl]amino}hexanoate

• ChemBase编号: 167016
• 分子式: C42H49N3O8
• 平均质量: 723.85376
• 单一同位素质量: 723.35196554
• SMILES: C(NCCCC[C@@H](C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)CCC[C@@H](C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)OCc1ccccc1)CCCCNCCCC[C@@H](C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C42H49N3O8/c46-39(50-29-33-17-5-1-6-18-33)37(44-41(48)52-31-35-21-9-3-10-22-35)25-13-15-27-43-28-16-14-26-38(40(47)51-30-34-19-7-2-8-20-34)45-42(49)53-32-36-23-11-4-12-24-36/h1-12,17-24,37-38,43H,13-16,25-32H2,(H,44,48)(H,45,49)/t37-,38-/m0/s1
• InChIKey: MTHOMPAMWLZYCO-UWXQCODUSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (2S)-6-{[(5S)-6-(benzyloxy)-5-{[(benzyloxy)carbonyl]amino}-6-oxohexyl]amino}-2-{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC传统名: benzyl (2S)-6-{[(5S)-6-(benzyloxy)-5-{[(benzyloxy)carbonyl]amino}-6-oxohexyl]amino}-2-{[(benzyloxy)carbonyl]amino}hexanoate
• 别名: N,N'-Dicarbobenzyloxy-Lysinonorleucine Dibenzylester

登记号

• PubChem SID: 162261149
• PubChem CID: 46781249

理论计算性质

• Acid pKa: 13.247209
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.464997
• LogD (pH = 7.4): 4.711229
• Log P: 7.702771
• 摩尔折射率: 200.5982 cm^3
• 极化性: 79.103905 Å^3
• 极化表面积: 141.29 Å^2
• 可自由旋转的化学键: 26
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Light Yellow Oil