(2S)-3-methyl-2-{[(11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-11-yl]formamido}-N-(2-phenylethyl)butanamide

• ChemBase编号: 211636
• 分子式: C32H32N4O3
• 平均质量: 520.62148
• 单一同位素质量: 520.2474409
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCc2ccccc2)C(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CC([C@@H](C(=O)NCCc1ccccc1)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C32H32N4O3/c1-19(2)27(31(38)33-17-16-20-10-4-3-5-11-20)35-30(37)26-18-24-21-12-8-9-15-25(21)34-28(24)29-22-13-6-7-14-23(22)32(39)36(26)29/h3-15,19,26-27,29,34H,16-18H2,1-2H3,(H,33,38)(H,35,37)/t26-,27-,29?/m0/s1
• InChIKey: KSUJFOVKLSKQGB-DARYULOESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-{[(11S)-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-11-yl]formamido}-N-(2-phenylethyl)butanamide
• IUPAC传统名: (2S)-3-methyl-2-{[(11S)-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-11-yl]formamido}-N-(2-phenylethyl)butanamide

登记号

• PubChem SID: 164267546
• PubChem CID: 16403985

理论计算性质

• Acid pKa: 12.454303
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.336141
• LogD (pH = 7.4): 4.336138
• Log P: 4.336141
• 摩尔折射率: 150.2502 cm^3
• 极化性: 58.766556 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Rotamers, Diastereomers
• 分类: Derivatives & analogs of Natural Compounds