1-[2-[2,3-bis(chloranyl)-4-[2-[3-(2-oxidanylidenepyrrolidin-1-yl)propylcarbamoyl]cyclopropyl]phenyl]sulfanylphenyl]piperidine-3-carboxylic acid

Systemtic Name: 1-[2-[2,3-bis(chloranyl)-4-[2-[3-(2-oxidanylidenepyrrolidin-1-yl)propylcarbamoyl]cyclopropyl]phenyl]sulfanylphenyl]piperidine-3-carboxylic acid Openeye Name: 1-[2-[2,3-dichloro-4-[2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]cyclopropyl]phenyl]sulfanylphenyl]piperidine-3-carboxylic acid CAS Name: 1-[2-[[2,3-dichloro-4-[2-[oxo-[3-(2-oxo-1-pyrrolidinyl)propylamino]methyl]cyclopropyl]phenyl]thio]phenyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[2-[2,3-dichloro-4-[2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]cyclopropyl]phenyl]sulfanylphenyl]piperidine-3-carboxylic acid Traditional Name: 1-[2-[[2,3-dichloro-4-[2-[3-(2-ketopyrrolidino)propylcarbamoyl]cyclopropyl]phenyl]thio]phenyl]nipecotic acid Formula: C29H33Cl2N3O4S MolecularWeight: 590.56102

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CN(C1)C2=CC=CC=C2SC3=C(C(=C(C=C3)C4CC4C(=O)NCCCN5CCCC5=O)Cl)Cl)C(=O)O

Isomeric SMILES

C1CC(CN(C1)C2=CC=CC=C2SC3=C(C(=C(C=C3)C4CC4C(=O)NCCCN5CCCC5=O)Cl)Cl)C(=O)O

InChI

InChI=1S/C29H33Cl2N3O4S/c30-26-19(20-16-21(20)28(36)32-12-5-15-33-13-4-9-25(33)35)10-11-24(27(26)31)39-23-8-2-1-7-22(23)34-14-3-6-18(17-34)29(37)38/h1-2,7-8,10-11,18,20-21H,3-6,9,12-17H2,(H,32,36)(H,37,38)