(2S)-3-methyl-2-[(2S)-3-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]butanamido]pentanoic acid

• ChemBase编号: 209235
• 分子式: C25H32N4O5
• 平均质量: 468.54538
• 单一同位素质量: 468.23727014
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)N[C@H](C(=O)O)C(CC)C)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(C)C)C
• InChI: InChI=1S/C25H32N4O5/c1-6-14(4)18(22(31)32)27-21(30)19(13(2)3)29-23(33)25(5)20-16(11-12-28(25)24(29)34)15-9-7-8-10-17(15)26-20/h7-10,13-14,18-19,26H,6,11-12H2,1-5H3,(H,27,30)(H,31,32)/t14?,18-,19-,25-/m0/s1
• InChIKey: KDMLCMAVOWBBFJ-OQQQMIMUSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-[(2S)-3-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]butanamido]pentanoic acid
• IUPAC传统名: (2S)-3-methyl-2-[(2S)-3-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]butanamido]pentanoic acid

登记号

• PubChem SID: 164265145
• PubChem CID: 16402675

理论计算性质

• Acid pKa: 3.7467828
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4011598
• LogD (pH = 7.4): -0.13124987
• Log P: 3.1547663
• 摩尔折射率: 124.6524 cm^3
• 极化性: 49.529488 Å^3
• 极化表面积: 122.81 Å^2
• 可自由旋转的化学键: 7
• 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