3-[4-(methylcarbamothioylamino)phenyl]-2-[(4-methylphenyl)sulfonyl-pyrrolidin-2-ylcarbonyl-amino]propanoic acid

Systemtic Name: 3-[4-(methylcarbamothioylamino)phenyl]-2-[(4-methylphenyl)sulfonyl-pyrrolidin-2-ylcarbonyl-amino]propanoic acid Openeye Name: 3-[4-(methylcarbamothioylamino)phenyl]-2-[p-tolylsulfonyl(pyrrolidine-2-carbonyl)amino]propanoic acid CAS Name: 3-[4-[[methylamino(sulfanylidene)methyl]amino]phenyl]-2-[(4-methylphenyl)sulfonyl-[oxo(2-pyrrolidinyl)methyl]amino]propanoic acid IUPAC Name: 3-[4-(methylcarbamothioylamino)phenyl]-2-[(4-methylphenyl)sulfonyl-(pyrrolidine-2-carbonyl)amino]propanoic acid Traditional Name: 3-[4-(methylthiocarbamoylamino)phenyl]-2-[prolyl(tosyl)amino]propionic acid Formula: C23H28N4O5S2 MolecularWeight: 504.62222

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N(C(CC2=CC=C(C=C2)NC(=S)NC)C(=O)O)C(=O)C3CCCN3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(C(CC2=CC=C(C=C2)NC(=S)NC)C(=O)O)C(=O)C3CCCN3

InChI

InChI=1S/C23H28N4O5S2/c1-15-5-11-18(12-6-15)34(31,32)27(21(28)19-4-3-13-25-19)20(22(29)30)14-16-7-9-17(10-8-16)26-23(33)24-2/h5-12,19-20,25H,3-4,13-14H2,1-2H3,(H,29,30)(H2,24,26,33)