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

Systemtic Name: methyl 2-[(4-methylphenyl)sulfonyl-pyrrolidin-2-ylcarbonyl-amino]-3-[4-[(phenylmethyl)carbamothioylamino]phenyl]propanoate Openeye Name: methyl 3-[4-(benzylcarbamothioylamino)phenyl]-2-[p-tolylsulfonyl(pyrrolidine-2-carbonyl)amino]propanoate CAS Name: 2-[(4-methylphenyl)sulfonyl-[oxo(2-pyrrolidinyl)methyl]amino]-3-[4-[[[(phenylmethyl)amino]-sulfanylidenemethyl]amino]phenyl]propanoic acid methyl ester IUPAC Name: methyl 3-[4-(benzylcarbamothioylamino)phenyl]-2-[(4-methylphenyl)sulfonyl-(pyrrolidine-2-carbonyl)amino]propanoate Traditional Name: 3-[4-(benzylthiocarbamoylamino)phenyl]-2-[prolyl(tosyl)amino]propionic acid methyl ester Formula: C30H34N4O5S2 MolecularWeight: 594.74476

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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)NCC3=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)NCC3=CC=CC=C3)C(=O)OC)C(=O)C4CCCN4

InChI

InChI=1S/C30H34N4O5S2/c1-21-10-16-25(17-11-21)41(37,38)34(28(35)26-9-6-18-31-26)27(29(36)39-2)19-22-12-14-24(15-13-22)33-30(40)32-20-23-7-4-3-5-8-23/h3-5,7-8,10-17,26-27,31H,6,9,18-20H2,1-2H3,(H2,32,33,40)