3-amino-3-({4-carbamimidamido-1-[(1-{[1-({1-[(1-{2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl}-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl)carbamoyl]-2-methylpropyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl)carbamoyl]butyl}carbamoyl)propanoic acid

• ChemBase编号: 103742
• 分子式: C49H69N13O12
• 平均质量: 1032.15206
• 单一同位素质量: 1031.51886471
• SMILES: CC(C)C(NC(=O)C(CCCNC(=N)N)NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O
• Canonical SMILES: NC(=N)NCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)O)Cc1ccccc1)Cc1nc[nH]c1)C(C)C)Cc1ccc(cc1)O)C(C)C)NC(=O)C(CC(=O)O)N
• InChI: InChI=1S/C49H69N13O12/c1-26(2)39(60-42(67)33(12-8-18-54-49(51)52)56-41(66)32(50)23-38(64)65)45(70)57-34(20-29-14-16-31(63)17-15-29)43(68)61-40(27(3)4)46(71)58-35(22-30-24-53-25-55-30)47(72)62-19-9-13-37(62)44(69)59-36(48(73)74)21-28-10-6-5-7-11-28/h5-7,10-11,14-17,24-27,32-37,39-40,63H,8-9,12-13,18-23,50H2,1-4H3,(H,53,55)(H,56,66)(H,57,70)(H,58,71)(H,59,69)(H,60,67)(H,61,68)(H,64,65)(H,73,74)(H4,51,52,54)
• InChIKey: NLPUTBDZNNXHCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-3-({4-carbamimidamido-1-[(1-{[1-({1-[(1-{2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl}-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl)carbamoyl]-2-methylpropyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl)carbamoyl]butyl}carbamoyl)propanoic acid
• IUPAC传统名: 3-amino-3-({4-carbamimidamido-1-[(1-{[1-({1-[(1-{2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl}-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl)carbamoyl]-2-methylpropyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl)carbamoyl]butyl}carbamoyl)propanoic acid
• 别名: Asp-Arg-Val-Tyr-Val-His-Pro-Phe; [Val^5]-ANGIOTENSIN II

登记号

• CAS号: 5649-07-0
• PubChem SID: 162090434
• PubChem CID: 14523731

理论计算性质

• Acid pKa: 3.1388934
• 质子受体: 17
• 质子供体: 14
• LogD (pH = 5.5): -5.954675
• LogD (pH = 7.4): -5.2793083
• Log P: -5.306839
• 摩尔折射率: 274.9355 cm^3
• 极化性: 103.087975 Å^3
• 极化表面积: 406.34 Å^2
• 可自由旋转的化学键: 28
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: 0°C