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

Systemtic Name: 2-[(4-methylphenyl)sulfonyl-pyrrolidin-2-ylcarbonyl-amino]-3-[4-(3-morpholin-4-ylpropylcarbamothioylamino)phenyl]propanoic acid Openeye Name: 3-[4-(3-morpholinopropylcarbamothioylamino)phenyl]-2-[p-tolylsulfonyl(pyrrolidine-2-carbonyl)amino]propanoic acid CAS Name: 2-[(4-methylphenyl)sulfonyl-[oxo(2-pyrrolidinyl)methyl]amino]-3-[4-[[[3-(4-morpholinyl)propylamino]-sulfanylidenemethyl]amino]phenyl]propanoic acid IUPAC Name: 2-[(4-methylphenyl)sulfonyl-(pyrrolidine-2-carbonyl)amino]-3-[4-(3-morpholin-4-ylpropylcarbamothioylamino)phenyl]propanoic acid Traditional Name: 3-[4-(3-morpholinopropylthiocarbamoylamino)phenyl]-2-[prolyl(tosyl)amino]propionic acid Formula: C29H39N5O6S2 MolecularWeight: 617.77986

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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)NCCCN3CCOCC3)C(=O)O)C(=O)C4CCCN4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(C(CC2=CC=C(C=C2)NC(=S)NCCCN3CCOCC3)C(=O)O)C(=O)C4CCCN4

InChI

InChI=1S/C29H39N5O6S2/c1-21-5-11-24(12-6-21)42(38,39)34(27(35)25-4-2-13-30-25)26(28(36)37)20-22-7-9-23(10-8-22)32-29(41)31-14-3-15-33-16-18-40-19-17-33/h5-12,25-26,30H,2-4,13-20H2,1H3,(H,36,37)(H2,31,32,41)