[1-(4-bromophenyl)-4-[[(2S,3S)-3-methyl-2-[(triphenylmethyl)amino]pentanoyl]amino]but-2-ynyl] benzoate

Systemtic Name: [1-(4-bromophenyl)-4-[[(2S,3S)-3-methyl-2-[(triphenylmethyl)amino]pentanoyl]amino]but-2-ynyl] benzoate Openeye Name: [1-(4-bromophenyl)-4-[[(2S,3S)-3-methyl-2-(tritylamino)pentanoyl]amino]but-2-ynyl] benzoate CAS Name: benzoic acid [1-(4-bromophenyl)-4-[[(2S,3S)-3-methyl-1-oxo-2-[(triphenylmethyl)amino]pentyl]amino]but-2-ynyl] ester IUPAC Name: [1-(4-bromophenyl)-4-[[(2S,3S)-3-methyl-2-(tritylamino)pentanoyl]amino]but-2-ynyl] benzoate Traditional Name: benzoic acid [1-(4-bromophenyl)-4-[[(2S,3S)-3-methyl-2-(tritylamino)pentanoyl]amino]but-2-ynyl] ester Formula: C42H39BrN2O3 MolecularWeight: 699.67466

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NCC#CC(C1=CC=C(C=C1)Br)OC(=O)C2=CC=CC=C2)NC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)NCC#CC(C1=CC=C(C=C1)Br)OC(=O)C2=CC=CC=C2)NC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C42H39BrN2O3/c1-3-31(2)39(45-42(34-19-10-5-11-20-34,35-21-12-6-13-22-35)36-23-14-7-15-24-36)40(46)44-30-16-25-38(32-26-28-37(43)29-27-32)48-41(47)33-17-8-4-9-18-33/h4-15,17-24,26-29,31,38-39,45H,3,30H2,1-2H3,(H,44,46)/t31-,38?,39-/m0/s1