3-[(4-cyanophenyl)carbamothioylamino]-4-[(1-methoxy-1-oxidanylidene-3-phenyl-propan-2-yl)amino]-4-oxidanylidene-butanoic acid

Systemtic Name: 3-[(4-cyanophenyl)carbamothioylamino]-4-[(1-methoxy-1-oxidanylidene-3-phenyl-propan-2-yl)amino]-4-oxidanylidene-butanoic acid Openeye Name: 4-[(1-benzyl-2-methoxy-2-oxo-ethyl)amino]-3-[(4-cyanophenyl)carbamothioylamino]-4-oxo-butanoic acid CAS Name: 3-[[(4-cyanoanilino)-sulfanylidenemethyl]amino]-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid IUPAC Name: 3-[(4-cyanophenyl)carbamothioylamino]-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid Traditional Name: 4-[(1-benzyl-2-keto-2-methoxy-ethyl)amino]-3-[(4-cyanophenyl)thiocarbamoylamino]-4-keto-butyric acid Formula: C22H22N4O5S MolecularWeight: 454.49888

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)NC(=S)NC2=CC=C(C=C2)C#N

Isomeric SMILES

COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)NC(=S)NC2=CC=C(C=C2)C#N

InChI

InChI=1S/C22H22N4O5S/c1-31-21(30)18(11-14-5-3-2-4-6-14)25-20(29)17(12-19(27)28)26-22(32)24-16-9-7-15(13-23)8-10-16/h2-10,17-18H,11-12H2,1H3,(H,25,29)(H,27,28)(H2,24,26,32)