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

Systemtic Name: 3-phenylpropyl 4-oxidanylidene-4-[[4-(3-phenylpropanoylamino)phenyl]carbamothioylamino]butanoate Openeye Name: 3-phenylpropyl 4-oxo-4-[[4-(3-phenylpropanoylamino)phenyl]carbamothioylamino]butanoate CAS Name: 4-oxo-4-[[[4-[(1-oxo-3-phenylpropyl)amino]anilino]-sulfanylidenemethyl]amino]butanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 4-oxo-4-[[4-(3-phenylpropanoylamino)phenyl]carbamothioylamino]butanoate Traditional Name: 4-[[4-(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=C(C=C2)NC(=O)CCC3=CC=CC=C3

Isomeric SMILES

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

InChI

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