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

• ChemBase ID: 161917
• Molecular Formular: C45H41N5O2
• Molecular Mass: 683.83934
• Monoisotopic Mass: 683.32602558
• SMILES: c1cc(c(cc1)c1ccc(cc1)CNC(C(=O)OCc1ccccc1)C(C)C)c1n(nnn1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(C(C(=O)OCc1ccccc1)NCc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C45H41N5O2/c1-33(2)42(44(51)52-32-35-17-7-3-8-18-35)46-31-34-27-29-36(30-28-34)40-25-15-16-26-41(40)43-47-48-49-50(43)45(37-19-9-4-10-20-37,38-21-11-5-12-22-38)39-23-13-6-14-24-39/h3-30,33,42,46H,31-32H2,1-2H3
• InChIKey: MGBJPNDAJWSIAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-methyl-2-{[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]amino}butanoate
• IUPAC Traditional name: benzyl 3-methyl-2-{[(4-{2-[1-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]amino}butanoate
• Synonyms: N-[[2'-[1-(Triphenylmethyl)-1H-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-L-valine Phenylmethyl Ester; Benzyl N-[(2'-(Trityltetrazol-5-yl-1,1'-biphenyl-4-yl]-methyl-2-amino-3-methylbutanoate

Database IDs

• CAS Number: 137864-45-0
• PubChem SID: 162256052
• PubChem CID: 17974051

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 9.719667
• LogD (pH = 7.4): 10.514519
• Log P: 10.544621
• Molar Refractivity: 231.0264 cm^3
• Polarizability: 82.07095 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Ethyl Acetate; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B316175

An intermediate in the synthesis of Losartan and Valsartan.