1-(2-{2-[2-(2-amino-3-methylbutanamido)-3-(1H-imidazol-4-yl)propanamido]-4-methylpentanamido}-3-hydroxybutanoyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 104567
• 分子式: C26H43N7O7
• 平均质量: 565.66232
• 单一同位素质量: 565.32239675
• SMILES: CC(C)CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(N)C(C)C)C(=O)NC(C(C)O)C(=O)N1CCCC1C(=O)O
• Canonical SMILES: CC(CC(C(=O)NC(C(=O)N1CCCC1C(=O)O)C(O)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(C(C)C)N)C
• InChI: InChI=1S/C26H43N7O7/c1-13(2)9-17(23(36)32-21(15(5)34)25(38)33-8-6-7-19(33)26(39)40)30-22(35)18(10-16-11-28-12-29-16)31-24(37)20(27)14(3)4/h11-15,17-21,34H,6-10,27H2,1-5H3,(H,28,29)(H,30,35)(H,31,37)(H,32,36)(H,39,40)
• InChIKey: BYCSDJAWFOZAFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-[2-(2-amino-3-methylbutanamido)-3-(1H-imidazol-4-yl)propanamido]-4-methylpentanamido}-3-hydroxybutanoyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: 1-(2-{2-[2-(2-amino-3-methylbutanamido)-3-(1H-imidazol-4-yl)propanamido]-4-methylpentanamido}-3-hydroxybutanoyl)pyrrolidine-2-carboxylic acid
• 别名: VAL-HIS-LEU-THR-PRO

登记号

• CAS号: 93913-38-3
• PubChem SID: 162091674
• PubChem CID: 22609085

理论计算性质

• Acid pKa: 3.4139128
• 质子受体: 9
• 质子供体: 7
• LogD (pH = 5.5): -4.3786774
• LogD (pH = 7.4): -3.6664114
• Log P: -3.6978362
• 摩尔折射率: 143.0037 cm^3
• 极化性: 56.432297 Å^3
• 极化表面积: 219.84 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: 0°C

产品相关信息

• 纯度: 90%

详细说明

MP Biomedicals - 02156435

Purity: 90%
Sickle-cell β-chain hemoglobin amino-terminal petapeptide.