(2S)-N-[(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl)4-[(1E)-(hydroxyimino)methyl]benzenesulfonamido]-1-phenylbutan-2-yl]-3-methyl-2-{3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl}butanamide

• ChemBase编号: 4297
• 分子式: C34H46N6O6S2
• 平均质量: 698.89564
• 单一同位素质量: 698.29202522
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCN(Cc2csc(C)n2)C1=O)S(=O)(=O)c1ccc(cc1)/C=N/O
• Canonical SMILES: O/N=C/c1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(C1=O)Cc1csc(n1)C)C(C)C)O)CC(C)C
• InChI: InChI=1S/C34H46N6O6S2/c1-23(2)19-39(48(45,46)29-13-11-27(12-14-29)18-35-44)21-31(41)30(17-26-9-7-6-8-10-26)37-33(42)32(24(3)4)40-16-15-38(34(40)43)20-28-22-47-25(5)36-28/h6-14,18,22-24,30-32,41,44H,15-17,19-21H2,1-5H3,(H,37,42)/b35-18+/t30-,31+,32-/m0/s1
• InChIKey: PJLSJXTZOMOVBI-KKWNBLJUSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl)4-[(1E)-(hydroxyimino)methyl]benzenesulfonamido]-1-phenylbutan-2-yl]-3-methyl-2-{3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl}butanamide
• IUPAC传统名: (2S)-N-[(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl)4-[(1E)-(hydroxyimino)methyl]benzenesulfonamido]-1-phenylbutan-2-yl]-3-methyl-2-{3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl}butanamide
• 别名: OXIMINOARYLSULFONAMIDE

登记号

• PubChem SID: 46506131; 160967729
• PubChem CID: 9600417

理论计算性质

JChem

• Acid pKa: 7.052255
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 3.5490794
• LogD (pH = 7.4): 3.0572777
• Log P: 3.5620797
• 摩尔折射率: 185.9834 cm^3
• 极化性: 72.3847 Å^3
• 极化表面积: 155.74 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 3.17
• LOG S: -4.87
• 溶解度: 9.41e-03 g/l

详细说明

DrugBank - DB04748

Drug information: experimental