2-{[1-(2-{2-[2-(2-{5-carbamimidamido-2-[2-(methylamino)acetamido]pentanamido}-3-methylbutanamido)-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido}-3-(1H-imidazol-4-yl)propanoyl)pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid; acetic acid

• ChemBase ID: 103741
• Molecular Formular: C51H75N13O12
• Molecular Mass: 1062.2211
• Monoisotopic Mass: 1061.56581491
• SMILES: CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O.CC(=O)O
• Canonical SMILES: CC(=O)O.CNCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)O)Cc1ccccc1)Cc1nc[nH]c1)C(CC)C)Cc1ccc(cc1)O)C(C)C)CCCNC(=N)N
• InChI: InChI=1S/C49H71N13O10.C2H4O2/c1-6-29(4)41(46(69)58-36(24-32-25-53-27-55-32)47(70)62-21-11-15-38(62)44(67)59-37(48(71)72)23-30-12-8-7-9-13-30)61-43(66)35(22-31-16-18-33(63)19-17-31)57-45(68)40(28(2)3)60-42(65)34(56-39(64)26-52-5)14-10-20-54-49(50)51;1-2(3)4/h7-9,12-13,16-19,25,27-29,34-38,40-41,52,63H,6,10-11,14-15,20-24,26H2,1-5H3,(H,53,55)(H,56,64)(H,57,68)(H,58,69)(H,59,67)(H,60,65)(H,61,66)(H,71,72)(H4,50,51,54);1H3,(H,3,4)
• InChIKey: VIPLPZKDKSDVMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2-{2-[2-(2-{5-carbamimidamido-2-[2-(methylamino)acetamido]pentanamido}-3-methylbutanamido)-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido}-3-(1H-imidazol-4-yl)propanoyl)pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid; acetic acid
• IUPAC Traditional name: 2-{[1-(2-{2-[2-(2-{5-carbamimidamido-2-[2-(methylamino)acetamido]pentanamido}-3-methylbutanamido)-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido}-3-(1H-imidazol-4-yl)propanoyl)pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid; acetic acid
• Synonyms: Sar-Arg-Val-Tyr-Ile-His-Pro-Phe; [Sar^1]-ANGIOTENSIN II

Database IDs

• CAS Number: 102029-89-0
• PubChem SID: 162090713
• PubChem CID: 44134543

CALCULATED PROPERTIES

• Acid pKa: 3.429605
• H Acceptors: 15
• H Donor: 13
• LogD (pH = 5.5): -5.5303273
• LogD (pH = 7.4): -3.118249
• Log P: -2.1900094
• Molar Refractivity: 273.7818 cm^3
• Polarizability: 102.48023 Å^3
• Polar Surface Area: 355.05 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

DETAILS

MP Biomedicals - 02152729

Acetate Salt

REFERENCES

• Israel, A., et al., Brain Res., 322: 341, (1984).
• Mendelsohn, F,A,O, et al., Proc. Natl. Acad. Sci. USA, 81: 1575, (1984).