methyl 3-[[[4-(3-methylbutanoylamino)phenyl]carbonylamino]carbamothioylcarbamoyl]benzoate

Systemtic Name: methyl 3-[[[4-(3-methylbutanoylamino)phenyl]carbonylamino]carbamothioylcarbamoyl]benzoate Openeye Name: methyl 3-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate CAS Name: 3-[[[[[[4-[(3-methyl-1-oxobutyl)amino]phenyl]-oxomethyl]hydrazo]-sulfanylidenemethyl]amino]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate Traditional Name: 3-[[[4-(isovalerylamino)benzoyl]amino]thiocarbamoylcarbamoyl]benzoic acid methyl ester Formula: C22H24N4O5S MolecularWeight: 456.51476

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)NC1=CC=C(C=C1)C(=O)NNC(=S)NC(=O)C2=CC(=CC=C2)C(=O)OC

Isomeric SMILES

CC(C)CC(=O)NC1=CC=C(C=C1)C(=O)NNC(=S)NC(=O)C2=CC(=CC=C2)C(=O)OC

InChI

InChI=1S/C22H24N4O5S/c1-13(2)11-18(27)23-17-9-7-14(8-10-17)20(29)25-26-22(32)24-19(28)15-5-4-6-16(12-15)21(30)31-3/h4-10,12-13H,11H2,1-3H3,(H,23,27)(H,25,29)(H2,24,26,28,32)