(2S)-N-[(2S)-1-[(2R,4S)-2-{[6-fluoro-2-(6-fluoro-3-{[(2R,4S)-4-hydroxy-1-[(2S)-2-[(2S)-2-(methylamino)propanamido]butanoyl]pyrrolidin-2-yl]methyl}-1H-indol-2-yl)-1H-indol-3-yl]methyl}-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide

• ChemBase编号: 312916
• 分子式: C42H56F2N8O6
• 平均质量: 806.9408464
• 单一同位素质量: 806.42908799
• SMILES: CN[C@H](C(=O)N[C@@H](CC)C(=O)N1[C@@H](C[C@@H](C1)O)Cc1c([nH]c2c1ccc(c2)F)c1[nH]c2c(c1C[C@@H]1C[C@@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC)C)CC)O)ccc(c2)F)C
• Canonical SMILES: CC[C@@H](C(=O)N1C[C@H](C[C@H]1Cc1c([nH]c2c1ccc(c2)F)c1[nH]c2c(c1C[C@@H]1C[C@@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC)C)CC)O)ccc(c2)F)O)NC(=O)[C@@H](NC)C
• InChI: InChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)/t21-,22-,25-,26-,27-,28-,33-,34-/m0/s1
• InChIKey: PKWRMUKBEYJEIX-DXXQBUJASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(2S)-1-[(2R,4S)-2-{[6-fluoro-2-(6-fluoro-3-{[(2R,4S)-4-hydroxy-1-[(2S)-2-[(2S)-2-(methylamino)propanamido]butanoyl]pyrrolidin-2-yl]methyl}-1H-indol-2-yl)-1H-indol-3-yl]methyl}-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
• IUPAC传统名: (2S)-N-[(2S)-1-[(2R,4S)-2-{[6-fluoro-2-(6-fluoro-3-{[(2R,4S)-4-hydroxy-1-[(2S)-2-[(2S)-2-(methylamino)propanamido]butanoyl]pyrrolidin-2-yl]methyl}-1H-indol-2-yl)-1H-indol-3-yl]methyl}-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
• 别名: Birinapant (TL32711)

登记号

• CAS号: 1260251-31-7

理论计算性质

• Acid pKa: 12.277034
• 质子受体: 8
• 质子供体: 8
• LogD (pH = 5.5): -4.1129365
• LogD (pH = 7.4): -0.8311743
• Log P: 1.6194761
• 摩尔折射率: 214.6502 cm^3
• 极化性: 86.525215 Å^3
• 极化表面积: 194.92 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

药理学性质

• 作用靶点: Caspase

产品相关信息

• 成盐信息: Free Base