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

Systemtic Name: 2-[(4-methylphenyl)sulfonyl-pyrrolidin-2-ylcarbonyl-amino]-3-[4-(2-morpholin-4-ylethylcarbamothioylamino)phenyl]propanoic acid Openeye Name: 3-[4-(2-morpholinoethylcarbamothioylamino)phenyl]-2-[p-tolylsulfonyl(pyrrolidine-2-carbonyl)amino]propanoic acid CAS Name: 2-[(4-methylphenyl)sulfonyl-[oxo(2-pyrrolidinyl)methyl]amino]-3-[4-[[[2-(4-morpholinyl)ethylamino]-sulfanylidenemethyl]amino]phenyl]propanoic acid IUPAC Name: 2-[(4-methylphenyl)sulfonyl-(pyrrolidine-2-carbonyl)amino]-3-[4-(2-morpholin-4-ylethylcarbamothioylamino)phenyl]propanoic acid Traditional Name: 3-[4-(2-morpholinoethylthiocarbamoylamino)phenyl]-2-[prolyl(tosyl)amino]propionic acid Formula: C28H37N5O6S2 MolecularWeight: 603.75328

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)NCCN3CCOCC3)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)NCCN3CCOCC3)C(=O)O)C(=O)C4CCCN4

InChI

InChI=1S/C28H37N5O6S2/c1-20-4-10-23(11-5-20)41(37,38)33(26(34)24-3-2-12-29-24)25(27(35)36)19-21-6-8-22(9-7-21)31-28(40)30-13-14-32-15-17-39-18-16-32/h4-11,24-25,29H,2-3,12-19H2,1H3,(H,35,36)(H2,30,31,40)