benzyl (2R)-3-methyl-2-{N-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]butanamido}butanoate

• ChemBase ID: 179348
• Molecular Formular: C49H47N5O3
• Molecular Mass: 753.92918
• Monoisotopic Mass: 753.36789039
• SMILES: C(N(C(=O)CCC)[C@H](C(C)C)C(=O)OCc1ccccc1)c1ccc(cc1)c1ccccc1c1n(nnn1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: CCCC(=O)N([C@@H](C(=O)OCc1ccccc1)C(C)C)Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C49H47N5O3/c1-4-19-45(55)53(46(36(2)3)48(56)57-35-38-20-9-5-10-21-38)34-37-30-32-39(33-31-37)43-28-17-18-29-44(43)47-50-51-52-54(47)49(40-22-11-6-12-23-40,41-24-13-7-14-25-41)42-26-15-8-16-27-42/h5-18,20-33,36,46H,4,19,34-35H2,1-3H3/t46-/m1/s1
• InChIKey: PKNAGDVRWSWSRK-YACUFSJGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2R)-3-methyl-2-{N-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]butanamido}butanoate
• IUPAC Traditional name: benzyl (2R)-3-methyl-2-{N-[(4-{2-[1-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]butanamido}butanoate
• Synonyms: N-(1-Oxobutyl)-N-[[2'-(2-trityl-2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-L-valine Benzyl Ester; Trityl Valsartan n-Propyl Impurity Benzyl Ester

Database IDs

• PubChem SID: 164235258
• PubChem CID: 71752872

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 11.299667
• LogD (pH = 7.4): 11.299668
• Log P: 11.299668
• Molar Refractivity: 249.8202 cm^3
• Polarizability: 89.071 Å^3
• Polar Surface Area: 90.21 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Light-Yellow Solid

DETAILS

Toronto Research Chemicals - T891490

Protected Valsartan impurity.