methyl 3-[2,5-dimethyl-3-[2-(5-piperidin-1-ylsulfonylpyridin-2-yl)sulfanylethanoyl]pyrrol-1-yl]propanoate

Systemtic Name: methyl 3-[2,5-dimethyl-3-[2-(5-piperidin-1-ylsulfonylpyridin-2-yl)sulfanylethanoyl]pyrrol-1-yl]propanoate Openeye Name: methyl 3-[2,5-dimethyl-3-[2-[[5-(1-piperidylsulfonyl)-2-pyridyl]sulfanyl]acetyl]pyrrol-1-yl]propanoate CAS Name: 3-[2,5-dimethyl-3-[1-oxo-2-[[5-(1-piperidinylsulfonyl)-2-pyridinyl]thio]ethyl]-1-pyrrolyl]propanoic acid methyl ester IUPAC Name: methyl 3-[2,5-dimethyl-3-[2-(5-piperidin-1-ylsulfonylpyridin-2-yl)sulfanylacetyl]pyrrol-1-yl]propanoate Traditional Name: 3-[2,5-dimethyl-3-[2-[(5-piperidinosulfonyl-2-pyridyl)thio]acetyl]pyrrol-1-yl]propionic acid methyl ester Formula: C22H29N3O5S2 MolecularWeight: 479.61276

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CCC(=O)OC)C)C(=O)CSC2=NC=C(C=C2)S(=O)(=O)N3CCCCC3

Isomeric SMILES

CC1=CC(=C(N1CCC(=O)OC)C)C(=O)CSC2=NC=C(C=C2)S(=O)(=O)N3CCCCC3

InChI

InChI=1S/C22H29N3O5S2/c1-16-13-19(17(2)25(16)12-9-22(27)30-3)20(26)15-31-21-8-7-18(14-23-21)32(28,29)24-10-5-4-6-11-24/h7-8,13-14H,4-6,9-12,15H2,1-3H3