2-{[1-(2-{2-[2-(2-amino-3-methylbutanamido)-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido}-3-(1H-imidazol-4-yl)propanoyl)pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid

• ChemBase ID: 105354
• Molecular Formular: C40H54N8O8
• Molecular Mass: 774.90556
• Monoisotopic Mass: 774.40646073
• SMILES: CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)C(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O
• Canonical SMILES: CCC(C(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)O)Cc1ccccc1)Cc1nc[nH]c1)NC(=O)C(NC(=O)C(C(C)C)N)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C40H54N8O8/c1-5-24(4)34(47-35(50)29(44-37(52)33(41)23(2)3)18-26-13-15-28(49)16-14-26)38(53)45-30(20-27-21-42-22-43-27)39(54)48-17-9-12-32(48)36(51)46-31(40(55)56)19-25-10-7-6-8-11-25/h6-8,10-11,13-16,21-24,29-34,49H,5,9,12,17-20,41H2,1-4H3,(H,42,43)(H,44,52)(H,45,53)(H,46,51)(H,47,50)(H,55,56)
• InChIKey: QSBGWDDCOJYQGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2-{2-[2-(2-amino-3-methylbutanamido)-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido}-3-(1H-imidazol-4-yl)propanoyl)pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid
• IUPAC Traditional name: 2-{[1-(2-{2-[2-(2-amino-3-methylbutanamido)-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido}-3-(1H-imidazol-4-yl)propanoyl)pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid
• Synonyms: Angiotensin IV; ANGIOTENSIN II, FRAGMENT 3-8

Database IDs

• CAS Number: 23025-68-5
• PubChem SID: 162092490
• PubChem CID: 21918476

CALCULATED PROPERTIES

• Acid pKa: 3.5196147
• H Acceptors: 10
• H Donor: 8
• LogD (pH = 5.5): -1.1983631
• LogD (pH = 7.4): -0.48865023
• Log P: -0.5180567
• Molar Refractivity: 205.4805 cm^3
• Polarizability: 80.406 Å^3
• Polar Surface Area: 248.94 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02159877

Val-Tyr-Ile-His-Pro-Phe
Purity: 98%

REFERENCES

• Hermann, K., et al., J. Neurochem. , 52 : 863, (1989).