[4-[[[(2S)-1-azanyl-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-bis[4-(phenylcarbonyloxy)phenyl]methyl]phenyl] benzoate

Systemtic Name: [4-[[[(2S)-1-azanyl-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-bis[4-(phenylcarbonyloxy)phenyl]methyl]phenyl] benzoate Openeye Name: [4-[bis(4-benzoyloxyphenyl)-[[(1S)-1-carbamoyl-3-methylsulfanyl-propyl]amino]methyl]phenyl] benzoate CAS Name: benzoic acid [4-[[[(2S)-1-amino-4-(methylthio)-1-oxobutan-2-yl]amino]-bis(4-benzoyloxyphenyl)methyl]phenyl] ester IUPAC Name: [4-[[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-bis(4-benzoyloxyphenyl)methyl]phenyl] benzoate Traditional Name: benzoic acid [4-[bis(4-benzoyloxyphenyl)-[[(1S)-1-carbamoyl-3-(methylthio)propyl]amino]methyl]phenyl] ester Formula: C45H38N2O7S MolecularWeight: 750.85742

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)N)NC(C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2)(C3=CC=C(C=C3)OC(=O)C4=CC=CC=C4)C5=CC=C(C=C5)OC(=O)C6=CC=CC=C6

Isomeric SMILES

CSCC[C@@H](C(=O)N)NC(C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2)(C3=CC=C(C=C3)OC(=O)C4=CC=CC=C4)C5=CC=C(C=C5)OC(=O)C6=CC=CC=C6

InChI

InChI=1S/C45H38N2O7S/c1-55-30-29-40(41(46)48)47-45(34-17-23-37(24-18-34)52-42(49)31-11-5-2-6-12-31,35-19-25-38(26-20-35)53-43(50)32-13-7-3-8-14-32)36-21-27-39(28-22-36)54-44(51)33-15-9-4-10-16-33/h2-28,40,47H,29-30H2,1H3,(H2,46,48)/t40-/m0/s1