(2R)-N-[(3R)-1-[(benzyloxy)sulfamoyl]-5-phenylpentan-3-yl]-2-[(4-methylpiperazine-1-carbonyl)amino]-3-phenylpropanamide

• ChemBase编号: 4009
• 分子式: C33H43N5O5S
• 平均质量: 621.79002
• 单一同位素质量: 621.2984905
• SMILES: CN1CCN(CC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCc1ccccc1)CCS(=O)(=O)NOCc1ccccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)N[C@@H](C(=O)N[C@@H](CCS(=O)(=O)NOCc1ccccc1)CCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C33H43N5O5S/c1-37-20-22-38(23-21-37)33(40)35-31(25-28-13-7-3-8-14-28)32(39)34-30(18-17-27-11-5-2-6-12-27)19-24-44(41,42)36-43-26-29-15-9-4-10-16-29/h2-16,30-31,36H,17-26H2,1H3,(H,34,39)(H,35,40)/t30-,31-/m1/s1
• InChIKey: PPIYQXGSPPWVLJ-FIRIVFDPSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-[(3R)-1-[(benzyloxy)sulfamoyl]-5-phenylpentan-3-yl]-2-[(4-methylpiperazine-1-carbonyl)amino]-3-phenylpropanamide
• IUPAC传统名: (2R)-N-[(3R)-1-(benzyloxysulfamoyl)-5-phenylpentan-3-yl]-2-(4-methylpiperazine-1-carbonylamino)-3-phenylpropanamide
• 别名: 3-[[N-[4-Methyl-Piperazinyl]Carbonyl]-Phenylalaninyl-Amino]-5-Phenyl-Pentane-1-Sulfonic Acid Benzyloxy-Amide

登记号

• PubChem SID: 46504570; 160967444
• PubChem CID: 46936973

理论计算性质

JChem

• Acid pKa: 10.094367
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.8665997
• LogD (pH = 7.4): 3.2507253
• Log P: 3.396218
• 摩尔折射率: 171.3846 cm^3
• 极化性: 67.493 Å^3
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 3.51
• LOG S: -4.89
• 溶解度: 8.00e-03 g/l

详细说明

DrugBank - DB04427

Drug information: experimental