phenethyl 4-[[4-(azepan-1-ylcarbonyl)phenyl]carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: phenethyl 4-[[4-(azepan-1-ylcarbonyl)phenyl]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: phenethyl 4-[[4-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[4-[1-azepanyl(oxo)methyl]anilino]-sulfanylidenemethyl]amino]-4-oxobutanoic acid phenethyl ester IUPAC Name: phenethyl 4-[[4-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[[4-(azepane-1-carbonyl)phenyl]thiocarbamoylamino]-4-keto-butyric acid phenethyl ester Formula: C26H31N3O4S MolecularWeight: 481.60704

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)C2=CC=C(C=C2)NC(=S)NC(=O)CCC(=O)OCCC3=CC=CC=C3

Isomeric SMILES

C1CCCN(CC1)C(=O)C2=CC=C(C=C2)NC(=S)NC(=O)CCC(=O)OCCC3=CC=CC=C3

InChI

InChI=1S/C26H31N3O4S/c30-23(14-15-24(31)33-19-16-20-8-4-3-5-9-20)28-26(34)27-22-12-10-21(11-13-22)25(32)29-17-6-1-2-7-18-29/h3-5,8-13H,1-2,6-7,14-19H2,(H2,27,28,30,34)