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

Systemtic Name: 2-[(4-methylphenyl)sulfonyl-pyrrolidin-2-ylcarbonyl-amino]-3-[4-(phenethylcarbamoylamino)phenyl]propanoic acid Openeye Name: 3-[4-(phenethylcarbamoylamino)phenyl]-2-[p-tolylsulfonyl(pyrrolidine-2-carbonyl)amino]propanoic acid CAS Name: 2-[(4-methylphenyl)sulfonyl-[oxo(2-pyrrolidinyl)methyl]amino]-3-[4-[[oxo-(phenethylamino)methyl]amino]phenyl]propanoic acid IUPAC Name: 2-[(4-methylphenyl)sulfonyl-(pyrrolidine-2-carbonyl)amino]-3-[4-(phenethylcarbamoylamino)phenyl]propanoic acid Traditional Name: 3-[4-(phenethylcarbamoylamino)phenyl]-2-[prolyl(tosyl)amino]propionic acid Formula: C30H34N4O6S MolecularWeight: 578.67916

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(=O)NCCC3=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(=O)NCCC3=CC=CC=C3)C(=O)O)C(=O)C4CCCN4

InChI

InChI=1S/C30H34N4O6S/c1-21-9-15-25(16-10-21)41(39,40)34(28(35)26-8-5-18-31-26)27(29(36)37)20-23-11-13-24(14-12-23)33-30(38)32-19-17-22-6-3-2-4-7-22/h2-4,6-7,9-16,26-27,31H,5,8,17-20H2,1H3,(H,36,37)(H2,32,33,38)