14-(methylcarbamoyl)-2,8-bis(oxidanylidene)-3-phenethyl-1,4,9-triazacyclotetradecane-5-carboxylic acid

Systemtic Name: 14-(methylcarbamoyl)-2,8-bis(oxidanylidene)-3-phenethyl-1,4,9-triazacyclotetradecane-5-carboxylic acid Openeye Name: 14-(methylcarbamoyl)-2,8-dioxo-3-phenethyl-1,4,9-triazacyclotetradecane-5-carboxylic acid CAS Name: 14-(methylcarbamoyl)-2,8-dioxo-3-phenethyl-1,4,9-triazacyclotetradecane-5-carboxylic acid IUPAC Name: 14-(methylcarbamoyl)-2,8-dioxo-3-phenethyl-1,4,9-triazacyclotetradecane-5-carboxylic acid Traditional Name: 2,8-diketo-14-(methylcarbamoyl)-3-phenethyl-1,4,9-triazacyclotetradecane-5-carboxylic acid Formula: C22H32N4O5 MolecularWeight: 432.51328

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Descriptors Computed from Structure

Canonical SMILES:

CNC(=O)C1CCCCNC(=O)CCC(NC(C(=O)N1)CCC2=CC=CC=C2)C(=O)O

Isomeric SMILES

CNC(=O)C1CCCCNC(=O)CCC(NC(C(=O)N1)CCC2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C22H32N4O5/c1-23-20(28)16-9-5-6-14-24-19(27)13-12-18(22(30)31)25-17(21(29)26-16)11-10-15-7-3-2-4-8-15/h2-4,7-8,16-18,25H,5-6,9-14H2,1H3,(H,23,28)(H,24,27)(H,26,29)(H,30,31)