[2-oxidanylidene-2-(propylcarbamoylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate

Systemtic Name: [2-oxidanylidene-2-(propylcarbamoylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate Openeye Name: [2-oxo-2-(propylcarbamoylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate CAS Name: 3-[4-(1-azepanylsulfonyl)phenyl]propanoic acid [2-oxo-2-[[oxo(propylamino)methyl]amino]ethyl] ester IUPAC Name: [2-oxo-2-(propylcarbamoylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate Traditional Name: 3-[4-(azepan-1-ylsulfonyl)phenyl]propionic acid [2-keto-2-(propylcarbamoylamino)ethyl] ester Formula: C21H31N3O6S MolecularWeight: 453.55234

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Descriptors Computed from Structure

Canonical SMILES:

CCCNC(=O)NC(=O)COC(=O)CCC1=CC=C(C=C1)S(=O)(=O)N2CCCCCC2

Isomeric SMILES

CCCNC(=O)NC(=O)COC(=O)CCC1=CC=C(C=C1)S(=O)(=O)N2CCCCCC2

InChI

InChI=1S/C21H31N3O6S/c1-2-13-22-21(27)23-19(25)16-30-20(26)12-9-17-7-10-18(11-8-17)31(28,29)24-14-5-3-4-6-15-24/h7-8,10-11H,2-6,9,12-16H2,1H3,(H2,22,23,25,27)