1-(2-{2-[(2S)-2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-(1H-imidazol-4-yl)propanoyl)pyrrolidine-2-carboxamide dihydrochloride

• ChemBase编号: 184913
• 分子式: C25H36Cl2N8O6
• 平均质量: 615.50934
• 单一同位素质量: 614.21348627
• SMILES: N1(C(=O)C(NC(=O)CNC(=O)[C@@H](NC(=O)C(Cc2ccc(cc2)O)N)C)Cc2nc[nH]c2)C(C(=O)N)CCC1.Cl.Cl
• Canonical SMILES: O=C(NC(C(=O)N1CCCC1C(=O)N)Cc1nc[nH]c1)CNC(=O)[C@@H](NC(=O)C(Cc1ccc(cc1)O)N)C.Cl.Cl
• InChI: InChI=1S/C25H34N8O6.2ClH/c1-14(31-24(38)18(26)9-15-4-6-17(34)7-5-15)23(37)29-12-21(35)32-19(10-16-11-28-13-30-16)25(39)33-8-2-3-20(33)22(27)36;;/h4-7,11,13-14,18-20,34H,2-3,8-10,12,26H2,1H3,(H2,27,36)(H,28,30)(H,29,37)(H,31,38)(H,32,35);2*1H/t14-,18?,19?,20?;;/m0../s1
• InChIKey: BKOCPVCQJXYSQT-MXHMKNKUSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-[(2S)-2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-(1H-imidazol-4-yl)propanoyl)pyrrolidine-2-carboxamide dihydrochloride
• IUPAC传统名: 1-(2-{2-[(2S)-2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-(1H-imidazol-4-yl)propanoyl)pyrrolidine-2-carboxamide dihydrochloride

登记号

• PubChem SID: 164240823
• PubChem CID: 52993407

理论计算性质

• Acid pKa: 9.509283
• 质子受体: 8
• 质子供体: 7
• LogD (pH = 5.5): -5.861948
• LogD (pH = 7.4): -3.4591284
• Log P: -3.049238
• 摩尔折射率: 138.3002 cm^3
• 极化性: 53.790554 Å^3
• 极化表面积: 225.63 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: 2 HCl
• 简要说明: Diastereomers
• 分类: Rare Derivatives of Natural Compounds