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

Systemtic Name: 2-[(4-methylphenyl)sulfonyl-pyrrolidin-2-ylcarbonyl-amino]-3-[4-(3-phenylpropylcarbamothioylamino)phenyl]propanoic acid Openeye Name: 3-[4-(3-phenylpropylcarbamothioylamino)phenyl]-2-[p-tolylsulfonyl(pyrrolidine-2-carbonyl)amino]propanoic acid CAS Name: 2-[(4-methylphenyl)sulfonyl-[oxo(2-pyrrolidinyl)methyl]amino]-3-[4-[[(3-phenylpropylamino)-sulfanylidenemethyl]amino]phenyl]propanoic acid IUPAC Name: 2-[(4-methylphenyl)sulfonyl-(pyrrolidine-2-carbonyl)amino]-3-[4-(3-phenylpropylcarbamothioylamino)phenyl]propanoic acid Traditional Name: 3-[4-(3-phenylpropylthiocarbamoylamino)phenyl]-2-[prolyl(tosyl)amino]propionic acid 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)NCCCC3=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(=S)NCCCC3=CC=CC=C3)C(=O)O)C(=O)C4CCCN4

InChI

InChI=1S/C31H36N4O5S2/c1-22-11-17-26(18-12-22)42(39,40)35(29(36)27-10-6-19-32-27)28(30(37)38)21-24-13-15-25(16-14-24)34-31(41)33-20-5-9-23-7-3-2-4-8-23/h2-4,7-8,11-18,27-28,32H,5-6,9-10,19-21H2,1H3,(H,37,38)(H2,33,34,41)