methyl 2-[(4-methylphenyl)sulfonyl-pyrrolidin-2-ylcarbonyl-amino]-3-[4-(phenethylcarbamothioylamino)phenyl]propanoate

Systemtic Name: methyl 2-[(4-methylphenyl)sulfonyl-pyrrolidin-2-ylcarbonyl-amino]-3-[4-(phenethylcarbamothioylamino)phenyl]propanoate Openeye Name: methyl 3-[4-(phenethylcarbamothioylamino)phenyl]-2-[p-tolylsulfonyl(pyrrolidine-2-carbonyl)amino]propanoate CAS Name: 2-[(4-methylphenyl)sulfonyl-[oxo(2-pyrrolidinyl)methyl]amino]-3-[4-[[(phenethylamino)-sulfanylidenemethyl]amino]phenyl]propanoic acid methyl ester IUPAC Name: methyl 2-[(4-methylphenyl)sulfonyl-(pyrrolidine-2-carbonyl)amino]-3-[4-(phenethylcarbamothioylamino)phenyl]propanoate Traditional Name: 3-[4-(phenethylthiocarbamoylamino)phenyl]-2-[prolyl(tosyl)amino]propionic acid methyl ester Formula: C31H36N4O5S2 MolecularWeight: 608.77134

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

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(C(CC2=CC=C(C=C2)NC(=S)NCCC3=CC=CC=C3)C(=O)OC)C(=O)C4CCCN4

InChI

InChI=1S/C31H36N4O5S2/c1-22-10-16-26(17-11-22)42(38,39)35(29(36)27-9-6-19-32-27)28(30(37)40-2)21-24-12-14-25(15-13-24)34-31(41)33-20-18-23-7-4-3-5-8-23/h3-5,7-8,10-17,27-28,32H,6,9,18-21H2,1-2H3,(H2,33,34,41)