(3S)-3-amino-3-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}butyl]carbamoyl}propanoic acid acetic acid hydrate

• ChemBase编号: 134364
• 分子式: C51H75N13O15
• 平均质量: 1110.2193
• 单一同位素质量: 1109.55055877
• SMILES: CC(C)[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)N.CC(=O)O.O
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1[nH]cnc1)C(C)C)Cc1ccc(cc1)O)C(C)C)NC(=O)[C@H](CC(=O)O)N.CC(=O)O.O
• InChI: InChI=1S/C49H69N13O12.C2H4O2.H2O/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;1-2(3)4;/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);1H3,(H,3,4);1H2/t32-,33-,34-,35-,36-,37-,39-,40-;;/m0../s1
• InChIKey: INQPQDZJLFYCRH-AXOAQIBVSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-amino-3-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}butyl]carbamoyl}propanoic acid acetic acid hydrate
• IUPAC传统名: acetic acid val(5)-angiotensin II hydrate
• 别名: [Val5]-血管紧张素 II 乙酸盐 水合物; [Val5]-Angiotensin II acetate salt hydrate

登记号

• PubChem SID: 162228640
• PubChem CID: 71308795

理论计算性质

• Acid pKa: 3.1765454
• 质子受体: 17
• 质子供体: 14
• LogD (pH = 5.5): -6.038389
• LogD (pH = 7.4): -5.629872
• Log P: -5.663784
• 摩尔折射率: 275.5012 cm^3
• 极化性: 103.087944 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

理化性质

• 外观: powder

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

药理学性质

• 相关基因信息: human ... AGTR1(185)mouse ... AGTR1(11607)rat ... AGTR1(24180)

产品相关信息

• 纯度: ≥95% (HPLC)
• 主要成分: acetate, 1.2-10.4%

详细说明

Sigma Aldrich - A2900

Amino Acid Sequence
Asp-Arg-Val-Tyr-Val-His-Pro-Phe
Biochem/physiol Actions
Angiotensin II analog that is an agonist AT1 angiotensin receptors.