(2S)-4-methyl-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]pentanoic acid

• ChemBase编号: 208589
• 分子式: C26H34N4O5
• 平均质量: 482.57196
• 单一同位素质量: 482.25292021
• 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)CC(C)C)CC(C)C
• Canonical SMILES: CC(C[C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)N[C@H](C(=O)O)CC(C)C)C
• InChI: InChI=1S/C26H34N4O5/c1-14(2)12-19(23(32)33)28-22(31)20(13-15(3)4)30-24(34)26(5)21-17(10-11-29(26)25(30)35)16-8-6-7-9-18(16)27-21/h6-9,14-15,19-20,27H,10-13H2,1-5H3,(H,28,31)(H,32,33)/t19-,20-,26-/m0/s1
• InChIKey: ICUZXKFJBKMEIZ-DYLHXGEVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-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]pentanoic acid
• IUPAC传统名: (2S)-4-methyl-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]pentanoic acid

登记号

• PubChem SID: 164264499
• PubChem CID: 16402330

理论计算性质

• Acid pKa: 3.7966056
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7379533
• LogD (pH = 7.4): 0.1794893
• Log P: 3.4434276
• 摩尔折射率: 129.4074 cm^3
• 极化性: 51.366817 Å^3
• 极化表面积: 122.81 Å^2
• 可自由旋转的化学键: 8
• 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