2-[(4-methylphenyl)sulfonyl-pyrrolidin-2-ylcarbonyl-amino]-3-[4-(2-piperidin-1-ylethylcarbamothioylamino)phenyl]propanoic acid

Systemtic Name: 2-[(4-methylphenyl)sulfonyl-pyrrolidin-2-ylcarbonyl-amino]-3-[4-(2-piperidin-1-ylethylcarbamothioylamino)phenyl]propanoic acid Openeye Name: 3-[4-[2-(1-piperidyl)ethylcarbamothioylamino]phenyl]-2-[p-tolylsulfonyl(pyrrolidine-2-carbonyl)amino]propanoic acid CAS Name: 2-[(4-methylphenyl)sulfonyl-[oxo(2-pyrrolidinyl)methyl]amino]-3-[4-[[[2-(1-piperidinyl)ethylamino]-sulfanylidenemethyl]amino]phenyl]propanoic acid IUPAC Name: 2-[(4-methylphenyl)sulfonyl-(pyrrolidine-2-carbonyl)amino]-3-[4-(2-piperidin-1-ylethylcarbamothioylamino)phenyl]propanoic acid Traditional Name: 3-[4-(2-piperidinoethylthiocarbamoylamino)phenyl]-2-[prolyl(tosyl)amino]propionic acid Formula: C29H39N5O5S2 MolecularWeight: 601.78046

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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)NCCN3CCCCC3)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)NCCN3CCCCC3)C(=O)O)C(=O)C4CCCN4

InChI

InChI=1S/C29H39N5O5S2/c1-21-7-13-24(14-8-21)41(38,39)34(27(35)25-6-5-15-30-25)26(28(36)37)20-22-9-11-23(12-10-22)32-29(40)31-16-19-33-17-3-2-4-18-33/h7-14,25-26,30H,2-6,15-20H2,1H3,(H,36,37)(H2,31,32,40)