tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(4-{[(1S)-1-[(1-phenylethyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)propan-2-yl]carbamate

• ChemBase编号: 205219
• 分子式: C33H43N5O5
• 平均质量: 589.72502
• 单一同位素质量: 589.3264195
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)NC(c2ccccc2)C)C)CC1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NC(c1ccccc1)C)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C33H43N5O5/c1-21(23-11-7-6-8-12-23)35-29(39)22(2)36-30(40)24-15-17-38(18-16-24)31(41)28(37-32(42)43-33(3,4)5)19-25-20-34-27-14-10-9-13-26(25)27/h6-14,20-22,24,28,34H,15-19H2,1-5H3,(H,35,39)(H,36,40)(H,37,42)/t21?,22-,28-/m0/s1
• InChIKey: LGUCCFIXIDIYBS-MVEWVTEXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261129
• PubChem CID: 16401319

理论计算性质

• Acid pKa: 12.647238
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 3.403257
• LogD (pH = 7.4): 3.403255
• Log P: 3.4032571
• 摩尔折射率: 164.121 cm^3
• 极化性: 64.90711 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