4-[[2-[methyl-(3-phenyl-2-sulfanyl-propanoyl)amino]ethyl-pentanoyl-amino]methyl]benzoic acid

Systemtic Name: 4-[[2-[methyl-(3-phenyl-2-sulfanyl-propanoyl)amino]ethyl-pentanoyl-amino]methyl]benzoic acid Openeye Name: 4-[[2-[methyl-(3-phenyl-2-sulfanyl-propanoyl)amino]ethyl-pentanoyl-amino]methyl]benzoic acid CAS Name: 4-[[2-[(2-mercapto-1-oxo-3-phenylpropyl)-methylamino]ethyl-(1-oxopentyl)amino]methyl]benzoic acid IUPAC Name: 4-[[2-[methyl-(3-phenyl-2-sulfanylpropanoyl)amino]ethyl-pentanoylamino]methyl]benzoic acid Traditional Name: 4-[[2-[(2-mercapto-3-phenyl-propanoyl)-methyl-amino]ethyl-valeryl-amino]methyl]benzoic acid Formula: C25H32N2O4S MolecularWeight: 456.59758

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(=O)N(CCN(C)C(=O)C(CC1=CC=CC=C1)S)CC2=CC=C(C=C2)C(=O)O

Isomeric SMILES

CCCCC(=O)N(CCN(C)C(=O)C(CC1=CC=CC=C1)S)CC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C25H32N2O4S/c1-3-4-10-23(28)27(18-20-11-13-21(14-12-20)25(30)31)16-15-26(2)24(29)22(32)17-19-8-6-5-7-9-19/h5-9,11-14,22,32H,3-4,10,15-18H2,1-2H3,(H,30,31)