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

Systemtic Name: 2-[(4-methylphenyl)sulfonyl-pyrrolidin-2-ylcarbonyl-amino]-3-[4-[(phenylmethyl)carbamothioylamino]phenyl]propanoic acid Openeye Name: 3-[4-(benzylcarbamothioylamino)phenyl]-2-[p-tolylsulfonyl(pyrrolidine-2-carbonyl)amino]propanoic acid CAS Name: 2-[(4-methylphenyl)sulfonyl-[oxo(2-pyrrolidinyl)methyl]amino]-3-[4-[[[(phenylmethyl)amino]-sulfanylidenemethyl]amino]phenyl]propanoic acid IUPAC Name: 3-[4-(benzylcarbamothioylamino)phenyl]-2-[(4-methylphenyl)sulfonyl-(pyrrolidine-2-carbonyl)amino]propanoic acid Traditional Name: 3-[4-(benzylthiocarbamoylamino)phenyl]-2-[prolyl(tosyl)amino]propionic acid Formula: C29H32N4O5S2 MolecularWeight: 580.71818

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N(C(CC2=CC=C(C=C2)NC(=S)NCC3=CC=CC=C3)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)NCC3=CC=CC=C3)C(=O)O)C(=O)C4CCCN4

InChI

InChI=1S/C29H32N4O5S2/c1-20-9-15-24(16-10-20)40(37,38)33(27(34)25-8-5-17-30-25)26(28(35)36)18-21-11-13-23(14-12-21)32-29(39)31-19-22-6-3-2-4-7-22/h2-4,6-7,9-16,25-26,30H,5,8,17-19H2,1H3,(H,35,36)(H2,31,32,39)