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}propanoic acid; acetic acid

• ChemBase ID: 103744
• Molecular Formular: C45H71N13O12
• Molecular Mass: 986.12514
• Monoisotopic Mass: 985.53451478
• 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(C)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)C)Cc1nc[nH]c1)C(CC)C)Cc1ccc(cc1)O)C(C)C)CCCNC(=N)N
• InChI: InChI=1S/C43H67N13O10.C2H4O2/c1-7-24(4)35(40(63)53-31(19-27-20-47-22-49-27)41(64)56-17-9-11-32(56)38(61)50-25(5)42(65)66)55-37(60)30(18-26-12-14-28(57)15-13-26)52-39(62)34(23(2)3)54-36(59)29(51-33(58)21-46-6)10-8-16-48-43(44)45;1-2(3)4/h12-15,20,22-25,29-32,34-35,46,57H,7-11,16-19,21H2,1-6H3,(H,47,49)(H,50,61)(H,51,58)(H,52,62)(H,53,63)(H,54,59)(H,55,60)(H,65,66)(H4,44,45,48);1H3,(H,3,4)
• InChIKey: RWZZWAGPSKCDPN-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}propanoic 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}propanoic acid; acetic acid
• Synonyms: Sar-Arg-Val-Tyr-Ile-His-Pro-Ala; [Sar^1,Ala^8]-ANGIOTENSIN II

Database IDs

• CAS Number: 53935-10-7
• PubChem SID: 162103102
• PubChem CID: 44134544

CALCULATED PROPERTIES

• Acid pKa: 3.315412
• H Acceptors: 15
• H Donor: 13
• LogD (pH = 5.5): -7.1859517
• LogD (pH = 7.4): -4.774567
• Log P: -3.8463035
• Molar Refractivity: 249.1628 cm^3
• Polarizability: 92.95781 Å^3
• Polar Surface Area: 355.05 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02152732

Acetate Salt
Inhibitor of Angiotensin II.

REFERENCES

• Pals, D., et al., Circ. Res., 29: 664, (1971).
• Geiger, R., et al., Hoppe-Seyler's Z. Physiol. Chem., 355: 1083, (1974).