(2S)-N-[2-(1H-indol-3-yl)ethyl]-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]-3-methylbutanamide

• ChemBase编号: 219974
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N[C@H](C(=O)NCCc1c[nH]c2c1cccc2)C(C)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N[C@H](C(=O)NCCc1c[nH]c2c1cccc2)C(C)C
• InChI: InChI=1S/C26H30N4O3/c1-16(2)24(26(32)27-12-11-17-15-28-21-8-6-5-7-20(17)21)29-25(31)23-14-18-13-19(33-4)9-10-22(18)30(23)3/h5-10,13-16,24,28H,11-12H2,1-4H3,(H,27,32)(H,29,31)/t24-/m0/s1
• InChIKey: VWJWZGCPKPVYRD-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-(1H-indol-3-yl)ethyl]-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]-3-methylbutanamide
• IUPAC传统名: (2S)-N-[2-(1H-indol-3-yl)ethyl]-2-[(5-methoxy-1-methylindol-2-yl)formamido]-3-methylbutanamide

登记号

• PubChem SID: 164275884
• PubChem CID: 17571840

理论计算性质

• Acid pKa: 15.289747
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.5952024
• LogD (pH = 7.4): 3.5952027
• Log P: 3.5952027
• 摩尔折射率: 129.1041 cm^3
• 极化性: 51.566406 Å^3
• 极化表面积: 88.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds