benzyl N-[(1R,2S)-1-hydroxy-1-{[(1S)-1-{[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamoyl}-3-methylbutyl]amino}-4-methylpentan-2-yl]carbamate

• ChemBase编号: 4213
• 分子式: C30H43N3O6
• 平均质量: 541.67892
• 单一同位素质量: 541.31518611
• SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)[C@@H](O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)C)Cc1ccc(cc1)O)N[C@@H]([C@@H](NC(=O)OCc1ccccc1)CC(C)C)O)C
• InChI: InChI=1S/C30H43N3O6/c1-19(2)15-26(28(36)31-25(21(5)34)17-22-11-13-24(35)14-12-22)32-29(37)27(16-20(3)4)33-30(38)39-18-23-9-7-6-8-10-23/h6-14,19-20,25-27,29,32,35,37H,15-18H2,1-5H3,(H,31,36)(H,33,38)/t25-,26-,27-,29+/m0/s1
• InChIKey: FVHOZBBGUIEWAG-PFWSVGDOSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(1R,2S)-1-hydroxy-1-{[(1S)-1-{[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamoyl}-3-methylbutyl]amino}-4-methylpentan-2-yl]carbamate
• IUPAC传统名: benzyl N-[(1R,2S)-1-hydroxy-1-{[(1S)-1-{[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamoyl}-3-methylbutyl]amino}-4-methylpentan-2-yl]carbamate
• 别名: CBZ-LEU-LEU-TYR-CH2F

登记号

• PubChem SID: 160967645; 46507912
• PubChem CID: 5494413

理论计算性质

JChem

• Acid pKa: 9.508354
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): 2.9068227
• LogD (pH = 7.4): 4.545381
• Log P: 4.7936816
• 摩尔折射率: 149.146 cm^3
• 极化性: 59.005337 Å^3
• 极化表面积: 136.99 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: 3.02
• LOG S: -4.92
• 溶解度: 6.56e-03 g/l

详细说明

DrugBank - DB04653

Drug information: experimental