2-({1-[2-(2-{2-[2-(2-amino-5-carbamimidamidopentanamido)-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido}-3-methylpentanamido)-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl}formamido)-3-phenylpropanoic acid

• ChemBase ID: 105561
• Molecular Formular: C46H66N12O9
• Molecular Mass: 931.09124
• Monoisotopic Mass: 930.50757175
• SMILES: CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(N)CCCNC(=N)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)NC(=O)C(CCCNC(=N)N)N)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C46H66N12O9/c1-5-27(4)38(57-40(61)33(21-29-15-17-31(59)18-16-29)53-42(63)37(26(2)3)56-39(60)32(47)13-9-19-51-46(48)49)43(64)54-34(23-30-24-50-25-52-30)44(65)58-20-10-14-36(58)41(62)55-35(45(66)67)22-28-11-7-6-8-12-28/h6-8,11-12,15-18,24-27,32-38,59H,5,9-10,13-14,19-23,47H2,1-4H3,(H,50,52)(H,53,63)(H,54,64)(H,55,62)(H,56,60)(H,57,61)(H,66,67)(H4,48,49,51)
• InChIKey: QMMRCKSBBNJCMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[2-(2-{2-[2-(2-amino-5-carbamimidamidopentanamido)-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-(2-amino-5-carbamimidamidopentanamido)-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido}-3-methylpentanamido)-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl}formamido)-3-phenylpropanoic acid
• Synonyms: Angiotensin II Heptapeptide; Arg-Val-Tyr-Ile-His-Pro-Phe; ANGIOTENSIN III, HUMAN; Des-Asp^1 ]-Angiotensin II

Database IDs

• CAS Number: 100900-06-9
• PubChem SID: 162092365
• PubChem CID: 4201862

CALCULATED PROPERTIES

• Acid pKa: 3.4296021
• H Acceptors: 14
• H Donor: 12
• LogD (pH = 5.5): -4.272457
• LogD (pH = 7.4): -1.8609444
• Log P: -1.4284699
• Molar Refractivity: 256.2037 cm^3
• Polarizability: 95.715546 Å^3
• Polar Surface Area: 339.94 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

DETAILS

MP Biomedicals - 02191237

Source/Species: Human
Stimulates aldosterone release from adrenal glands.

REFERENCES

• Chiu, A.T. and Peach, M.J., Proc. Natl. Acad. Sci. USA, 71 : 341, (1974).