tert-butyl N-[2-(4-{[(1S)-2-(1H-indol-3-yl)-1-{[(4-methylphenyl)methyl]carbamoyl}ethyl]carbamoyl}piperidin-1-yl)-2-oxoethyl]carbamate

• ChemBase编号: 203630
• 分子式: C32H41N5O5
• 平均质量: 575.69844
• 单一同位素质量: 575.31076944
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)C1CCN(C(=O)CNC(=O)OC(C)(C)C)CC1)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NCc1ccc(cc1)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C32H41N5O5/c1-21-9-11-22(12-10-21)18-34-30(40)27(17-24-19-33-26-8-6-5-7-25(24)26)36-29(39)23-13-15-37(16-14-23)28(38)20-35-31(41)42-32(2,3)4/h5-12,19,23,27,33H,13-18,20H2,1-4H3,(H,34,40)(H,35,41)(H,36,39)/t27-/m0/s1
• InChIKey: ZNGWVDHOGXOCTA-MHZLTWQESA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[2-(4-{[(1S)-2-(1H-indol-3-yl)-1-{[(4-methylphenyl)methyl]carbamoyl}ethyl]carbamoyl}piperidin-1-yl)-2-oxoethyl]carbamate
• IUPAC传统名: tert-butyl N-[2-(4-{[(1S)-2-(1H-indol-3-yl)-1-{[(4-methylphenyl)methyl]carbamoyl}ethyl]carbamoyl}piperidin-1-yl)-2-oxoethyl]carbamate

登记号

• PubChem SID: 164259540
• PubChem CID: 16400835

理论计算性质

• Acid pKa: 12.606555
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.931339
• LogD (pH = 7.4): 2.9313369
• Log P: 2.9313393
• 摩尔折射率: 160.2495 cm^3
• 极化性: 62.98957 Å^3
• 极化表面积: 132.63 Å^2
• 可自由旋转的化学键: 11
• 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