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

Systemtic Name: methyl 2-[(4-methylphenyl)sulfonyl-pyrrolidin-2-ylcarbonyl-amino]-3-[4-(3-phenylpropylcarbamothioylamino)phenyl]propanoate Openeye Name: methyl 3-[4-(3-phenylpropylcarbamothioylamino)phenyl]-2-[p-tolylsulfonyl(pyrrolidine-2-carbonyl)amino]propanoate CAS Name: 2-[(4-methylphenyl)sulfonyl-[oxo(2-pyrrolidinyl)methyl]amino]-3-[4-[[(3-phenylpropylamino)-sulfanylidenemethyl]amino]phenyl]propanoic acid methyl ester IUPAC Name: methyl 2-[(4-methylphenyl)sulfonyl-(pyrrolidine-2-carbonyl)amino]-3-[4-(3-phenylpropylcarbamothioylamino)phenyl]propanoate Traditional Name: 3-[4-(3-phenylpropylthiocarbamoylamino)phenyl]-2-[prolyl(tosyl)amino]propionic acid methyl ester Formula: C32H38N4O5S2 MolecularWeight: 622.79792

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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)NCCCC3=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)NCCCC3=CC=CC=C3)C(=O)OC)C(=O)C4CCCN4

InChI

InChI=1S/C32H38N4O5S2/c1-23-12-18-27(19-13-23)43(39,40)36(30(37)28-11-7-20-33-28)29(31(38)41-2)22-25-14-16-26(17-15-25)35-32(42)34-21-6-10-24-8-4-3-5-9-24/h3-5,8-9,12-19,28-29,33H,6-7,10-11,20-22H2,1-2H3,(H2,34,35,42)