3-phenylpropyl 4-[[5-(butanoylamino)-2-chloranyl-phenyl]carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: 3-phenylpropyl 4-[[5-(butanoylamino)-2-chloranyl-phenyl]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: 3-phenylpropyl 4-[[5-(butanoylamino)-2-chloro-phenyl]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[2-chloro-5-(1-oxobutylamino)anilino]-sulfanylidenemethyl]amino]-4-oxobutanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 4-[[5-(butanoylamino)-2-chlorophenyl]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[(5-butyramido-2-chloro-phenyl)thiocarbamoylamino]-4-keto-butyric acid 3-phenylpropyl ester Formula: C24H28ClN3O4S MolecularWeight: 490.01482

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)NC1=CC(=C(C=C1)Cl)NC(=S)NC(=O)CCC(=O)OCCCC2=CC=CC=C2

Isomeric SMILES

CCCC(=O)NC1=CC(=C(C=C1)Cl)NC(=S)NC(=O)CCC(=O)OCCCC2=CC=CC=C2

InChI

InChI=1S/C24H28ClN3O4S/c1-2-7-21(29)26-18-11-12-19(25)20(16-18)27-24(33)28-22(30)13-14-23(31)32-15-6-10-17-8-4-3-5-9-17/h3-5,8-9,11-12,16H,2,6-7,10,13-15H2,1H3,(H,26,29)(H2,27,28,30,33)