(2S)-4-carbamoyl-2-[(2S)-4-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamido]butanoic acid

• ChemBase编号: 209665
• 分子式: C25H31N5O6
• 平均质量: 497.54354
• 单一同位素质量: 497.22743374
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)CC(C)C
• Canonical SMILES: NC(=O)CC[C@@H](C(=O)O)NC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)CC(C)C
• InChI: InChI=1S/C25H31N5O6/c1-13(2)12-18(21(32)28-17(22(33)34)8-9-19(26)31)30-23(35)25(3)20-15(10-11-29(25)24(30)36)14-6-4-5-7-16(14)27-20/h4-7,13,17-18,27H,8-12H2,1-3H3,(H2,26,31)(H,28,32)(H,33,34)/t17-,18-,25-/m0/s1
• InChIKey: WZLGEVBVEBGHTO-RPPIVITFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-carbamoyl-2-[(2S)-4-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamido]butanoic acid
• IUPAC传统名: (2S)-4-carbamoyl-2-[(2S)-4-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamido]butanoic acid

登记号

• PubChem SID: 164265575
• PubChem CID: 16402890

理论计算性质

• Acid pKa: 3.626935
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.84015304
• LogD (pH = 7.4): -2.3042293
• Log P: 1.0292239
• 摩尔折射率: 128.3464 cm^3
• 极化性: 50.783657 Å^3
• 极化表面积: 165.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds