(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 ID: 134364
• Molecular Formular: C51H75N13O15
• Molecular Mass: 1110.2193
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (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 Traditional name: acetic acid val(5)-angiotensin II hydrate
• Synonyms: [Val5]-Angiotensin II acetate salt hydrate; [Val5]-血管紧张素 II 乙酸盐 水合物

Database IDs

• PubChem SID: 162228640
• PubChem CID: 71308795

CALCULATED PROPERTIES

• Acid pKa: 3.1765454
• H Acceptors: 17
• H Donor: 14
• LogD (pH = 5.5): -6.038389
• LogD (pH = 7.4): -5.629872
• Log P: -5.663784
• Molar Refractivity: 275.5012 cm^3
• Polarizability: 103.087944 Å^3
• Polar Surface Area: 406.34 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: powder

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... AGTR1(185)mouse ... AGTR1(11607)rat ... AGTR1(24180)

Product Information

• Purity: ≥95% (HPLC)
• Compostion: acetate, 1.2-10.4%

DETAILS

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.