3-phenylpropyl 4-oxidanylidene-4-[[3-(3-phenylpropanoylamino)phenyl]carbamothioylamino]butanoate

Systemtic Name: 3-phenylpropyl 4-oxidanylidene-4-[[3-(3-phenylpropanoylamino)phenyl]carbamothioylamino]butanoate Openeye Name: 3-phenylpropyl 4-oxo-4-[[3-(3-phenylpropanoylamino)phenyl]carbamothioylamino]butanoate CAS Name: 4-oxo-4-[[[3-[(1-oxo-3-phenylpropyl)amino]anilino]-sulfanylidenemethyl]amino]butanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 4-oxo-4-[[3-(3-phenylpropanoylamino)phenyl]carbamothioylamino]butanoate Traditional Name: 4-[[3-(hydrocinnamoylamino)phenyl]thiocarbamoylamino]-4-keto-butyric acid 3-phenylpropyl ester Formula: C29H31N3O4S MolecularWeight: 517.63914

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCCOC(=O)CCC(=O)NC(=S)NC2=CC=CC(=C2)NC(=O)CCC3=CC=CC=C3

Isomeric SMILES

C1=CC=C(C=C1)CCCOC(=O)CCC(=O)NC(=S)NC2=CC=CC(=C2)NC(=O)CCC3=CC=CC=C3

InChI

InChI=1S/C29H31N3O4S/c33-26(17-16-23-11-5-2-6-12-23)30-24-14-7-15-25(21-24)31-29(37)32-27(34)18-19-28(35)36-20-8-13-22-9-3-1-4-10-22/h1-7,9-12,14-15,21H,8,13,16-20H2,(H,30,33)(H2,31,32,34,37)