3-amino-3-({4-carbamimidamido-1-[(1-{[2-(4-hydroxyphenyl)-1-[(1-{[2-(1H-imidazol-5-yl)-1-{[3-(1H-imidazol-5-yl)-1-oxo-1-{2-[(3-oxo-1-phenylbutan-2-yl)carbamoyl]pyrrolidin-1-yl}propan-2-yl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl)carbamoyl]ethyl]carbamoyl}-2-methylpropyl)carbamoyl]butyl}carbamoyl)propanoic acid

• ChemBase ID: 105787
• Molecular Formular: C56H78N16O12
• Molecular Mass: 1167.31852
• Monoisotopic Mass: 1166.59851202
• SMILES: CC(C)C(NC(=O)C(CCCNC(=N)N)NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)C
• Canonical SMILES: NC(=N)NCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)C)Cc1ccccc1)Cc1[nH]cnc1)Cc1[nH]cnc1)C(C)C)Cc1ccc(cc1)O)C(C)C)NC(=O)C(CC(=O)O)N
• InChI: InChI=1S/C56H78N16O12/c1-30(2)46(70-49(78)39(13-9-19-62-56(58)59)65-48(77)38(57)25-45(75)76)53(82)67-41(22-34-15-17-37(74)18-16-34)51(80)71-47(31(3)4)54(83)68-42(23-35-26-60-28-63-35)50(79)69-43(24-36-27-61-29-64-36)55(84)72-20-10-14-44(72)52(81)66-40(32(5)73)21-33-11-7-6-8-12-33/h6-8,11-12,15-18,26-31,38-44,46-47,74H,9-10,13-14,19-25,57H2,1-5H3,(H,60,63)(H,61,64)(H,65,77)(H,66,81)(H,67,82)(H,68,83)(H,69,79)(H,70,78)(H,71,80)(H,75,76)(H4,58,59,62)
• InChIKey: IMMKELPWVYZRLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-({4-carbamimidamido-1-[(1-{[2-(4-hydroxyphenyl)-1-[(1-{[2-(1H-imidazol-5-yl)-1-{[3-(1H-imidazol-5-yl)-1-oxo-1-{2-[(3-oxo-1-phenylbutan-2-yl)carbamoyl]pyrrolidin-1-yl}propan-2-yl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl)carbamoyl]ethyl]carbamoyl}-2-methylpropyl)carbamoyl]butyl}carbamoyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-({4-carbamimidamido-1-[(1-{[2-(4-hydroxyphenyl)-1-[(1-{[2-(3H-imidazol-4-yl)-1-{[3-(3H-imidazol-4-yl)-1-oxo-1-{2-[(3-oxo-1-phenylbutan-2-yl)carbamoyl]pyrrolidin-1-yl}propan-2-yl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl)carbamoyl]ethyl]carbamoyl}-2-methylpropyl)carbamoyl]butyl}carbamoyl)propanoic acid
• Synonyms: [VAL^5]-ANGIOTENSIN II

Database IDs

• CAS Number: 5649-07-0
• PubChem SID: 162092834
• PubChem CID: 44134546

CALCULATED PROPERTIES

• Acid pKa: 3.4500296
• H Acceptors: 18
• H Donor: 15
• LogD (pH = 5.5): -7.814941
• LogD (pH = 7.4): -5.212377
• Log P: -4.408836
• Molar Refractivity: 313.9114 cm^3
• Polarizability: 117.618675 Å^3
• Polar Surface Area: 443.89 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 02194131

Asp-Arg-Val-Tyr-Val-His-Pro-Phe
Acetate Salt
Purity: 97%