3-amino-3-({4-carbamimidamido-1-[(1-{[1-({1-[(1-{2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl}-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl)carbamoyl]-2-methylbutyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl)carbamoyl]butyl}carbamoyl)propanoic acid; acetic acid

• ChemBase ID: 105905
• Molecular Formular: C52H75N13O14
• Molecular Mass: 1106.2306
• Monoisotopic Mass: 1105.55564415
• SMILES: CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CCCNC(=N)N)NC(=O)C(N)CC(=O)O)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.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(NC(=O)C(CC(=O)O)N)CCCNC(=N)N)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C50H71N13O12.C2H4O2/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66;1-2(3)4/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55);1H3,(H,3,4)
• InChIKey: VBTZKFAHKJXHBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-({4-carbamimidamido-1-[(1-{[1-({1-[(1-{2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl}-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl)carbamoyl]-2-methylbutyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl)carbamoyl]butyl}carbamoyl)propanoic acid; acetic acid
• IUPAC Traditional name: 3-amino-3-({4-carbamimidamido-1-[(1-{[1-({1-[(1-{2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl}-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl)carbamoyl]-2-methylbutyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl)carbamoyl]butyl}carbamoyl)propanoic acid; acetic acid
• Synonyms: Hypertensin II; Asp-Arg-Val-Tyr-Ile-His-Pro-Phe; ANGIOTENSIN II HUMAN SYNTHETIC

Database IDs

• CAS Number: 68521-88-0
• PubChem SID: 162087645
• PubChem CID: 19794421

CALCULATED PROPERTIES

• Acid pKa: 3.1388934
• H Acceptors: 17
• H Donor: 14
• LogD (pH = 5.5): -5.5101066
• LogD (pH = 7.4): -4.8347397
• Log P: -4.8622704
• Molar Refractivity: 279.5365 cm^3
• Polarizability: 104.917175 Å^3
• Polar Surface Area: 406.34 Å^2
• Rotatable Bonds: 29
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

DETAILS

MP Biomedicals - 02195051

Species:
Human
Acetate Salt
Synthetic