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

Systemtic Name: phenethyl 4-oxidanylidene-4-[[3-(3-phenylpropanoylamino)phenyl]carbamothioylamino]butanoate Openeye Name: phenethyl 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 phenethyl ester IUPAC Name: phenethyl 4-oxo-4-[[3-(3-phenylpropanoylamino)phenyl]carbamothioylamino]butanoate Traditional Name: 4-[[3-(hydrocinnamoylamino)phenyl]thiocarbamoylamino]-4-keto-butyric acid phenethyl ester Formula: C28H29N3O4S MolecularWeight: 503.61256

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCC(=O)NC2=CC(=CC=C2)NC(=S)NC(=O)CCC(=O)OCCC3=CC=CC=C3

Isomeric SMILES

C1=CC=C(C=C1)CCC(=O)NC2=CC(=CC=C2)NC(=S)NC(=O)CCC(=O)OCCC3=CC=CC=C3

InChI

InChI=1S/C28H29N3O4S/c32-25(15-14-21-8-3-1-4-9-21)29-23-12-7-13-24(20-23)30-28(36)31-26(33)16-17-27(34)35-19-18-22-10-5-2-6-11-22/h1-13,20H,14-19H2,(H,29,32)(H2,30,31,33,36)