(2S)-4-methyl-2-({1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)pentanoyl]piperidin-4-yl}formamido)-N-propylpentanamide

• ChemBase编号: 203268
• 分子式: C28H46N4O5S
• 平均质量: 550.75364
• 单一同位素质量: 550.31889159
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)NCCC)CC(C)C)CC1)C(CC)C)c1ccc(cc1)C
• Canonical SMILES: CCCNC(=O)[C@@H](NC(=O)C1CCN(CC1)C(=O)[C@H](C(CC)C)NS(=O)(=O)c1ccc(cc1)C)CC(C)C
• InChI: InChI=1S/C28H46N4O5S/c1-7-15-29-27(34)24(18-19(3)4)30-26(33)22-13-16-32(17-14-22)28(35)25(21(6)8-2)31-38(36,37)23-11-9-20(5)10-12-23/h9-12,19,21-22,24-25,31H,7-8,13-18H2,1-6H3,(H,29,34)(H,30,33)/t21?,24-,25-/m0/s1
• InChIKey: RDDCJYNXXOZXFG-MHKYCTGGSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-2-({1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)pentanoyl]piperidin-4-yl}formamido)-N-propylpentanamide
• IUPAC传统名: (2S)-4-methyl-2-({1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)pentanoyl]piperidin-4-yl}formamido)-N-propylpentanamide

登记号

• PubChem SID: 164259178
• PubChem CID: 16400638

理论计算性质

• Acid pKa: 10.361213
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.4223547
• LogD (pH = 7.4): 3.42194
• Log P: 3.4223607
• 摩尔折射率: 149.2889 cm^3
• 极化性: 58.962093 Å^3
• 极化表面积: 124.68 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds