4-methyl-3-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenyl-ethanoyl]amino]benzoic acid

Systemtic Name: 4-methyl-3-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenyl-ethanoyl]amino]benzoic acid Openeye Name: 4-methyl-3-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenyl-acetyl]amino]benzoic acid CAS Name: 4-methyl-3-[[1-oxo-2-[[3-(1-oxopentylamino)phenyl]thio]-2-phenylethyl]amino]benzoic acid IUPAC Name: 4-methyl-3-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid Traditional Name: 4-methyl-3-[[2-phenyl-2-[[3-(valerylamino)phenyl]thio]acetyl]amino]benzoic acid Formula: C27H28N2O4S MolecularWeight: 476.58722

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(=O)NC1=CC(=CC=C1)SC(C2=CC=CC=C2)C(=O)NC3=C(C=CC(=C3)C(=O)O)C

Isomeric SMILES

CCCCC(=O)NC1=CC(=CC=C1)SC(C2=CC=CC=C2)C(=O)NC3=C(C=CC(=C3)C(=O)O)C

InChI

InChI=1S/C27H28N2O4S/c1-3-4-13-24(30)28-21-11-8-12-22(17-21)34-25(19-9-6-5-7-10-19)26(31)29-23-16-20(27(32)33)15-14-18(23)2/h5-12,14-17,25H,3-4,13H2,1-2H3,(H,28,30)(H,29,31)(H,32,33)