tert-butyl N-[(2S)-1-(4-{[(1S)-2-methyl-1-{[4-(propan-2-yl)phenyl]carbamoyl}propyl]carbamoyl}piperidin-1-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamate

• ChemBase编号: 201170
• 分子式: C30H48N4O5S
• 平均质量: 576.79092
• 单一同位素质量: 576.33454166
• SMILES: C(=O)([C@@H](NC(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)CC1)C(C)C)Nc1ccc(cc1)C(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)C(C)C)C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H48N4O5S/c1-19(2)21-9-11-23(12-10-21)31-27(36)25(20(3)4)33-26(35)22-13-16-34(17-14-22)28(37)24(15-18-40-8)32-29(38)39-30(5,6)7/h9-12,19-20,22,24-25H,13-18H2,1-8H3,(H,31,36)(H,32,38)(H,33,35)/t24-,25-/m0/s1
• InChIKey: WPORDPBAJSLOIF-DQEYMECFSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(2S)-1-(4-{[(1S)-2-methyl-1-{[4-(propan-2-yl)phenyl]carbamoyl}propyl]carbamoyl}piperidin-1-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamate
• IUPAC传统名: tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(4-isopropylphenyl)carbamoyl]-2-methylpropyl]carbamoyl}piperidin-1-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamate

登记号

• PubChem SID: 164257080
• PubChem CID: 16399795

理论计算性质

• Acid pKa: 12.538972
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.308621
• LogD (pH = 7.4): 4.308619
• Log P: 4.308622
• 摩尔折射率: 161.2176 cm^3
• 极化性: 62.312267 Å^3
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 13
• 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