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

• ChemBase ID: 179345
• Molecular Formular: C52H51N5O5
• Molecular Mass: 825.99184
• Monoisotopic Mass: 825.38901976
• SMILES: C(N(C(=O)CCC1(OCCO1)C)[C@@H](C(C)C)C(=O)OCc1ccccc1)c1ccc(cc1)c1ccccc1c1n(nnn1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N([C@H](C(=O)OCc1ccccc1)C(C)C)Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)CCC1(C)OCCO1
• InChI: InChI=1S/C52H51N5O5/c1-38(2)48(50(59)60-37-40-18-8-4-9-19-40)56(47(58)32-33-51(3)61-34-35-62-51)36-39-28-30-41(31-29-39)45-26-16-17-27-46(45)49-53-54-55-57(49)52(42-20-10-5-11-21-42,43-22-12-6-13-23-43)44-24-14-7-15-25-44/h4-31,38,48H,32-37H2,1-3H3/t48-/m0/s1
• InChIKey: DBPSJQCVQPEQEN-DYVQZXGMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S)-3-methyl-2-[3-(2-methyl-1,3-dioxolan-2-yl)-N-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]propanamido]butanoate
• IUPAC Traditional name: benzyl (2S)-3-methyl-2-[3-(2-methyl-1,3-dioxolan-2-yl)-N-[(4-{2-[1-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]propanamido]butanoate
• Synonyms: (S)-2-{2’-(Trityltetrazolbiphenyl-4-ylmethyl)-[3-(2-methyl-1,3-dioxolan-2-yl)propionyl]amino-3-methylbutyric Acid Benzyl Ester; N-[(2'-Trityltetrazol[1,1'-biphenyl]-4-yl)methyl]-N-[3-(2-methyl-1,3-dioxolan-2-yl)-1-oxopropyl]-L-valine Benzyl Ester

Database IDs

• CAS Number: 1331888-33-5
• PubChem SID: 164235255
• PubChem CID: 46783208

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 10.632854
• LogD (pH = 7.4): 10.632854
• Log P: 10.632854
• Molar Refractivity: 265.4444 cm^3
• Polarizability: 95.191574 Å^3
• Polar Surface Area: 108.67 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetine; Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid