N-{4-carbamimidamido-1-[(1-carbamoyl-2-phenylethyl)carbamoyl]butyl}-2-(pyrrolidin-2-ylformamido)pentanediamide

• ChemBase编号: 155273
• 分子式: C25H39N9O5
• 平均质量: 545.63446
• 单一同位素质量: 545.30741539
• SMILES: c1ccc(cc1)CC(C(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C1CCCN1
• Canonical SMILES: NC(=N)NCCCC(C(=O)NC(C(=O)N)Cc1ccccc1)NC(=O)C(NC(=O)C1CCCN1)CCC(=O)N
• InChI: InChI=1S/C25H39N9O5/c26-20(35)11-10-18(33-22(37)16-8-4-12-30-16)24(39)32-17(9-5-13-31-25(28)29)23(38)34-19(21(27)36)14-15-6-2-1-3-7-15/h1-3,6-7,16-19,30H,4-5,8-14H2,(H2,26,35)(H2,27,36)(H,32,39)(H,33,37)(H,34,38)(H4,28,29,31)
• InChIKey: VVKYIUFJEDANQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-carbamimidamido-1-[(1-carbamoyl-2-phenylethyl)carbamoyl]butyl}-2-(pyrrolidin-2-ylformamido)pentanediamide
• IUPAC传统名: N-{4-carbamimidamido-1-[(1-carbamoyl-2-phenylethyl)carbamoyl]butyl}-2-(pyrrolidin-2-ylformamido)pentanediamide
• 别名: Pro-Gln-Arg-Phe amide trifluoroacetate salt

登记号

• CAS号: 152050-35-6
• MDL号: MFCD00674919
• PubChem SID: 24898085; 162249411
• PubChem CID: 3382578

理论计算性质

• Acid pKa: 12.092949
• 质子受体: 9
• 质子供体: 9
• LogD (pH = 5.5): -8.516083
• LogD (pH = 7.4): -7.4164596
• Log P: -3.3825686
• 摩尔折射率: 152.4361 cm^3
• 极化性: 55.269936 Å^3
• 极化表面积: 247.41 Å^2
• 可自由旋转的化学键: 16
• 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): C25H39N9O5

详细说明

Sigma Aldrich - P0208

Biochem/physiol Actions
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