2-[(4-{[(2R)-3-methyl-1-oxo-1-[(2R)-2-{[(3R)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl}pyrrolidin-1-yl]butan-2-yl]carbamoyl}phenyl)formamido]acetic acid

• ChemBase编号: 3356
• 分子式: C26H33F3N4O7
• 平均质量: 570.5580296
• 单一同位素质量: 570.23013408
• SMILES: CC(C)[C@@H](NC(=O)c1ccc(cc1)C(=O)NCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(C)C)C(=O)C(F)(F)F
• Canonical SMILES: OC(=O)CNC(=O)c1ccc(cc1)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C)C(C)C
• InChI: InChI=1S/C26H33F3N4O7/c1-13(2)19(21(36)26(27,28)29)31-24(39)17-6-5-11-33(17)25(40)20(14(3)4)32-23(38)16-9-7-15(8-10-16)22(37)30-12-18(34)35/h7-10,13-14,17,19-20H,5-6,11-12H2,1-4H3,(H,30,37)(H,31,39)(H,32,38)(H,34,35)/t17-,19-,20-/m1/s1
• InChIKey: MRTSIBBMOWLRPY-MISYRCLQSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-{[(2R)-3-methyl-1-oxo-1-[(2R)-2-{[(3R)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl}pyrrolidin-1-yl]butan-2-yl]carbamoyl}phenyl)formamido]acetic acid
• IUPAC传统名: [(4-{[(2R)-3-methyl-1-oxo-1-[(2R)-2-{[(3R)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl}pyrrolidin-1-yl]butan-2-yl]carbamoyl}phenyl)formamido]acetic acid
• 别名: 2-[4-[[(S)-1-[[(S)-2-[[(Rs)-3,3,3-Trifluoro-1-Isopropyl-2-Oxopropyl]Aminocarbonyl]Pyrrolidin-1-Yl-]Carbonyl]-2-Methylpropyl]Aminocarbonyl]Benzoylamino]Acetic Acid

登记号

• PubChem SID: 46508719; 160966797
• PubChem CID: 46936760

理论计算性质

JChem

• Acid pKa: 3.077238
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.30858946
• LogD (pH = 7.4): -1.3815954
• Log P: 2.0831816
• 摩尔折射率: 135.5077 cm^3
• 极化性: 51.005905 Å^3
• 极化表面积: 161.98 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 2.09
• LOG S: -4.96
• 溶解度: 6.27e-03 g/l

详细说明

DrugBank - DB03702

Drug information: experimental