4-methyl-3-[2-[3-(2-phenoxyethanoylamino)phenyl]sulfanylbutanoylamino]benzoic acid

Systemtic Name: 4-methyl-3-[2-[3-(2-phenoxyethanoylamino)phenyl]sulfanylbutanoylamino]benzoic acid Openeye Name: 4-methyl-3-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid CAS Name: 4-methyl-3-[[1-oxo-2-[[3-[(1-oxo-2-phenoxyethyl)amino]phenyl]thio]butyl]amino]benzoic acid IUPAC Name: 4-methyl-3-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid Traditional Name: 4-methyl-3-[2-[[3-[(2-phenoxyacetyl)amino]phenyl]thio]butanoylamino]benzoic acid Formula: C26H26N2O5S MolecularWeight: 478.56004

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=C(C=CC(=C1)C(=O)O)C)SC2=CC=CC(=C2)NC(=O)COC3=CC=CC=C3

Isomeric SMILES

CCC(C(=O)NC1=C(C=CC(=C1)C(=O)O)C)SC2=CC=CC(=C2)NC(=O)COC3=CC=CC=C3

InChI

InChI=1S/C26H26N2O5S/c1-3-23(25(30)28-22-14-18(26(31)32)13-12-17(22)2)34-21-11-7-8-19(15-21)27-24(29)16-33-20-9-5-4-6-10-20/h4-15,23H,3,16H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)