(2R,3R)-N-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N'-hydroxy-2-(2-methylpropyl)-3-[(1,3-thiazol-2-ylformamido)methyl]butanediamide

• ChemBase编号: 6336
• 分子式: C20H33N5O5S
• 平均质量: 455.57152
• 单一同位素质量: 455.22024018
• SMILES: O=C(NC)[C@H](C(C)(C)C)NC(=O)[C@H](CC(C)C)[C@@H](C(=O)NO)CNC(=O)c1nccs1
• Canonical SMILES: ONC(=O)[C@H]([C@H](C(=O)N[C@@H](C(C)(C)C)C(=O)NC)CC(C)C)CNC(=O)c1nccs1
• InChI: InChI=1S/C20H33N5O5S/c1-11(2)9-12(15(26)24-14(17(28)21-6)20(3,4)5)13(16(27)25-30)10-23-18(29)19-22-7-8-31-19/h7-8,11-14,30H,9-10H2,1-6H3,(H,21,28)(H,23,29)(H,24,26)(H,25,27)/t12-,13+,14-/m1/s1
• InChIKey: GAHIXYNNFMCKFQ-HZSPNIEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-N-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N'-hydroxy-2-(2-methylpropyl)-3-[(1,3-thiazol-2-ylformamido)methyl]butanediamide
• IUPAC传统名: (2R,3R)-N-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N'-hydroxy-2-(2-methylpropyl)-3-[(1,3-thiazol-2-ylformamido)methyl]butanediamide
• 别名: (2R,3R)-N^1^-[(1S)-2,2-DIMETHYL-1-(METHYLCARBAMOYL)PROPYL]-N^4^-HYDROXY-2-(2-METHYLPROPYL)-3-{[(1,3-THIAZOL-2-YLCARBONYL)AMINO]METHYL}BUTANEDIAMIDE

登记号

• PubChem SID: 162103469
• PubChem CID: 42609673

理论计算性质

JChem

• Acid pKa: 8.851152
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): 0.5207422
• LogD (pH = 7.4): 0.5059084
• Log P: 0.520938
• 摩尔折射率: 115.6655 cm^3
• 极化性: 44.830315 Å^3
• 极化表面积: 149.52 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.88
• LOG S: -4.36
• 溶解度: 2.01e-02 g/l

详细说明

DrugBank - DB08733

Drug information: experimental