(2S)-3-(1H-indol-3-yl)-2-({1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoyl]piperidin-4-yl}formamido)propanoic acid

• ChemBase编号: 202313
• 分子式: C29H36N4O6S
• 平均质量: 568.68434
• 单一同位素质量: 568.23555589
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)Cc2c[nH]c3c2cccc3)CC1)C(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C(C)C
• InChI: InChI=1S/C29H36N4O6S/c1-18(2)26(32-40(38,39)22-10-8-19(3)9-11-22)28(35)33-14-12-20(13-15-33)27(34)31-25(29(36)37)16-21-17-30-24-7-5-4-6-23(21)24/h4-11,17-18,20,25-26,30,32H,12-16H2,1-3H3,(H,31,34)(H,36,37)/t25-,26-/m0/s1
• InChIKey: LVRWMESCLOLWAH-UIOOFZCWSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-(1H-indol-3-yl)-2-({1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoyl]piperidin-4-yl}formamido)propanoic acid
• IUPAC传统名: (2S)-3-(1H-indol-3-yl)-2-({1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoyl]piperidin-4-yl}formamido)propanoic acid

登记号

• PubChem SID: 164258223
• PubChem CID: 16400086

理论计算性质

• Acid pKa: 3.9423327
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.6177706
• LogD (pH = 7.4): -0.008923315
• Log P: 3.1827064
• 摩尔折射率: 150.7283 cm^3
• 极化性: 60.158165 Å^3
• 极化表面积: 148.67 Å^2
• 可自由旋转的化学键: 9
• 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