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

• ChemBase编号: 199688
• 分子式: C29H46N4O5S
• 平均质量: 562.76434
• 单一同位素质量: 562.31889159
• SMILES: N(C(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)CC1)[C@H](C(=O)NCc1ccc(cc1)C)C(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NCc1ccc(cc1)C)C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H46N4O5S/c1-19(2)24(26(35)30-18-21-10-8-20(3)9-11-21)32-25(34)22-12-15-33(16-13-22)27(36)23(14-17-39-7)31-28(37)38-29(4,5)6/h8-11,19,22-24H,12-18H2,1-7H3,(H,30,35)(H,31,37)(H,32,34)/t23-,24-/m0/s1
• InChIKey: ZMTBRYUVCMFZBK-ZEQRLZLVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255598
• PubChem CID: 16399455

理论计算性质

• Acid pKa: 12.607411
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.2839377
• LogD (pH = 7.4): 3.2839365
• Log P: 3.283939
• 摩尔折射率: 155.1222 cm^3
• 极化性: 60.485115 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