2-{[1-(2-{[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]formamido}-3-carboxypropanoyl)pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoic acid

• ChemBase编号: 153545
• 分子式: C25H42N8O8
• 平均质量: 582.64978
• 单一同位素质量: 582.31256034
• SMILES: CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)O)N
• Canonical SMILES: OC(=O)CC(C(=O)N1CCCC1C(=O)NC(C(=O)O)CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C(C(C)C)N
• InChI: InChI=1S/C25H42N8O8/c1-13(2)19(26)23(39)33-11-5-8-17(33)21(37)31-15(12-18(34)35)22(38)32-10-4-7-16(32)20(36)30-14(24(40)41)6-3-9-29-25(27)28/h13-17,19H,3-12,26H2,1-2H3,(H,30,36)(H,31,37)(H,34,35)(H,40,41)(H4,27,28,29)
• InChIKey: KONFXBWESLMOCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2-{[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]formamido}-3-carboxypropanoyl)pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoic acid
• IUPAC传统名: 2-{[1-(2-{[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]formamido}-3-carboxypropanoyl)pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoic acid
• 别名: Enterostatin (pig, rat); Val-Pro-Asp-Pro-Arg

登记号

• CAS号: 117137-85-6
• PubChem SID: 162247684
• PubChem CID: 9959997

理论计算性质

• Acid pKa: 3.2388828
• 质子受体: 12
• 质子供体: 8
• LogD (pH = 5.5): -6.7569003
• LogD (pH = 7.4): -6.8075414
• Log P: -6.7531323
• 摩尔折射率: 153.5219 cm^3
• 极化性: 55.996872 Å^3
• 极化表面积: 261.34 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

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C25H42N8O8

详细说明

Sigma Aldrich - V0256

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