benzyl N-[(1R)-1-[({[(2R)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanehydrazido]carbonyl}amino)carbamoyl]-3-methylbutyl]carbamate

• ChemBase编号: 3528
• 分子式: C29H40N6O7
• 平均质量: 584.6639
• 单一同位素质量: 584.29584765
• SMILES: CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1
• Canonical SMILES: CC(C[C@H](C(=O)NNC(=O)NNC(=O)[C@H](NC(=O)OCc1ccccc1)CC(C)C)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C29H40N6O7/c1-19(2)15-23(30-28(39)41-17-21-11-7-5-8-12-21)25(36)32-34-27(38)35-33-26(37)24(16-20(3)4)31-29(40)42-18-22-13-9-6-10-14-22/h5-14,19-20,23-24H,15-18H2,1-4H3,(H,30,39)(H,31,40)(H,32,36)(H,33,37)(H2,34,35,38)/t23-,24-/m1/s1
• InChIKey: HGDUWJVGIGLVOH-DNQXCXABSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(1R)-1-[({[(2R)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanehydrazido]carbonyl}amino)carbamoyl]-3-methylbutyl]carbamate
• IUPAC传统名: benzyl N-[(1R)-1-[({[(2R)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanehydrazido]carbonyl}amino)carbamoyl]-3-methylbutyl]carbamate
• 别名: 1,5-Bis(N-Benzyloxycarbonyl-L-Leucinyl)Carbohydrazide

登记号

• PubChem SID: 46505828; 160966967
• PubChem CID: 46936822

理论计算性质

JChem

• Acid pKa: 9.26431
• 质子受体: 5
• 质子供体: 6
• LogD (pH = 5.5): 3.579912
• LogD (pH = 7.4): 3.5747514
• Log P: 3.5799782
• 摩尔折射率: 153.2888 cm^3
• 极化性: 59.870266 Å^3
• 极化表面积: 175.99 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 2.07
• LOG S: -5.16
• 溶解度: 4.06e-03 g/l

详细说明

DrugBank - DB03891

Drug information: experimental