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

Systemtic Name: 3-phenylpropyl 4-[[4-(azepan-1-ylcarbonyl)phenyl]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: 3-phenylpropyl 4-[[4-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[4-[1-azepanyl(oxo)methyl]anilino]-sulfanylidenemethyl]amino]-4-oxobutanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 4-[[4-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[[4-(azepane-1-carbonyl)phenyl]thiocarbamoylamino]-4-keto-butyric acid 3-phenylpropyl ester Formula: C27H33N3O4S MolecularWeight: 495.63362

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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)OCCCC3=CC=CC=C3

Isomeric SMILES

C1CCCN(CC1)C(=O)C2=CC=C(C=C2)NC(=S)NC(=O)CCC(=O)OCCCC3=CC=CC=C3

InChI

InChI=1S/C27H33N3O4S/c31-24(16-17-25(32)34-20-8-11-21-9-4-3-5-10-21)29-27(35)28-23-14-12-22(13-15-23)26(33)30-18-6-1-2-7-19-30/h3-5,9-10,12-15H,1-2,6-8,11,16-20H2,(H2,28,29,31,35)