2-{[1-(2-{2-[3-(4-hydroxyphenyl)-2-{3-methyl-2-[2-(methylamino)acetamido]butanamido}propanamido]-3-methylpentanamido}-3-(1H-imidazol-5-yl)propanoyl)pyrrolidin-2-yl]formamido}-3-methylpentanoic acid

• ChemBase编号: 131655
• 分子式: C40H61N9O9
• 平均质量: 811.96724
• 单一同位素质量: 811.45922458
• SMILES: CCC(C)C(C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(C(C)CC)C(=O)O)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(C(C)C)NC(=O)CNC
• Canonical SMILES: CNCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(CC)C)C(=O)O)Cc1cnc[nH]1)C(CC)C)Cc1ccc(cc1)O)C(C)C
• InChI: InChI=1S/C40H61N9O9/c1-8-23(5)33(47-35(52)28(17-25-12-14-27(50)15-13-25)44-37(54)32(22(3)4)46-31(51)20-41-7)38(55)45-29(18-26-19-42-21-43-26)39(56)49-16-10-11-30(49)36(53)48-34(40(57)58)24(6)9-2/h12-15,19,21-24,28-30,32-34,41,50H,8-11,16-18,20H2,1-7H3,(H,42,43)(H,44,54)(H,45,55)(H,46,51)(H,47,52)(H,48,53)(H,57,58)
• InChIKey: CWYSINAKYPWESJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2-{2-[3-(4-hydroxyphenyl)-2-{3-methyl-2-[2-(methylamino)acetamido]butanamido}propanamido]-3-methylpentanamido}-3-(1H-imidazol-5-yl)propanoyl)pyrrolidin-2-yl]formamido}-3-methylpentanoic acid
• IUPAC传统名: 2-{[1-(2-{2-[3-(4-hydroxyphenyl)-2-{3-methyl-2-[2-(methylamino)acetamido]butanamido}propanamido]-3-methylpentanamido}-3-(3H-imidazol-4-yl)propanoyl)pyrrolidin-2-yl]formamido}-3-methylpentanoic acid
• 别名: Sar-Val-Tyr-Ile-His-Pro-Ile; [Sar1, Ile7]-Angiotensin III acetate salt hydrate

登记号

• MDL号: MFCD00274388
• PubChem SID: 24890869; 162225932
• PubChem CID: 3463032

理论计算性质

• Acid pKa: 3.6667879
• 质子受体: 11
• 质子供体: 9
• LogD (pH = 5.5): -2.4730904
• LogD (pH = 7.4): -1.855705
• Log P: -1.8933743
• 摩尔折射率: 212.6019 cm^3
• 极化性: 83.131035 Å^3
• 极化表面积: 264.05 Å^2
• 可自由旋转的化学键: 22
• 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

详细说明

Sigma Aldrich - A4455

Biochem/physiol Actions
Selective antagonist of angiotensin-III.