4-{2-[(1-{[1-({4-carbamimidamido-1-[(1-carbamoyl-2-phenylethyl)carbamoyl]butyl}carbamoyl)-3-methylbutyl]carbamoyl}-2-phenylethyl)carbamoyl]pyrrolidin-1-yl}-4-oxo-3-[(5-oxopyrrolidin-2-yl)formamido]butanoic acid

• ChemBase编号: 131195
• 分子式: C44H61N11O10
• 平均质量: 904.02284
• 单一同位素质量: 903.46028721
• SMILES: CC(C)CC(C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)N)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(CC(=O)O)NC(=O)C1CCC(=O)N1
• Canonical SMILES: CC(CC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CCCNC(=N)N)NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C1CCC(=O)N1)CC(=O)O)Cc1ccccc1)C
• InChI: InChI=1S/C44H61N11O10/c1-25(2)21-31(40(62)50-28(15-9-19-48-44(46)47)38(60)51-30(37(45)59)22-26-11-5-3-6-12-26)52-41(63)32(23-27-13-7-4-8-14-27)53-42(64)34-16-10-20-55(34)43(65)33(24-36(57)58)54-39(61)29-17-18-35(56)49-29/h3-8,11-14,25,28-34H,9-10,15-24H2,1-2H3,(H2,45,59)(H,49,56)(H,50,62)(H,51,60)(H,52,63)(H,53,64)(H,54,61)(H,57,58)(H4,46,47,48)
• InChIKey: CLWGEQPXAKIVMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(1-{[1-({4-carbamimidamido-1-[(1-carbamoyl-2-phenylethyl)carbamoyl]butyl}carbamoyl)-3-methylbutyl]carbamoyl}-2-phenylethyl)carbamoyl]pyrrolidin-1-yl}-4-oxo-3-[(5-oxopyrrolidin-2-yl)formamido]butanoic acid
• IUPAC传统名: 4-{2-[(1-{[1-({4-carbamimidamido-1-[(1-carbamoyl-2-phenylethyl)carbamoyl]butyl}carbamoyl)-3-methylbutyl]carbamoyl}-2-phenylethyl)carbamoyl]pyrrolidin-1-yl}-4-oxo-3-[(5-oxopyrrolidin-2-yl)formamido]butanoic acid
• 别名: pGlu-Asp-Pro-Phe-Leu-Arg-Phe-NH2

登记号

• CAS号: 98495-35-3
• MDL号: MFCD00076636
• PubChem SID: 162225473; 24898458
• PubChem CID: 4682589

理论计算性质

• 可自由旋转的化学键: 24
• 里宾斯基五规则: false
• Acid pKa: 3.7250304
• 质子受体: 13
• 质子供体: 11
• LogD (pH = 5.5): -3.2792728
• LogD (pH = 7.4): -3.273453
• Log P: -3.273507
• 摩尔折射率: 243.7563 cm^3
• 极化性: 90.78179 Å^3
• 极化表面积: 337.2 Å^2

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)

详细说明

Sigma Aldrich - P3807

Other Notes
FMRF-like peptide originally isolated from snail (Helix aspersa)