[(2R)-3-[3,5-bis(bromanyl)-4-oxidanyl-phenyl]-1-oxidanylidene-1-[4-[4-oxidanyl-4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-2-yl] 4-(2-oxidanylidene-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

Systemtic Name: [(2R)-3-[3,5-bis(bromanyl)-4-oxidanyl-phenyl]-1-oxidanylidene-1-[4-[4-oxidanyl-4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-2-yl] 4-(2-oxidanylidene-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate Openeye Name: [(1R)-1-[(3,5-dibromo-4-hydroxy-phenyl)methyl]-2-[4-[4-hydroxy-4-(trifluoromethyl)-1-piperidyl]-1-piperidyl]-2-oxo-ethyl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate CAS Name: 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-1-piperidinecarboxylic acid [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[4-hydroxy-4-(trifluoromethyl)-1-piperidinyl]-1-piperidinyl]-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate Traditional Name: 4-(2-keto-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid [(1R)-1-(3,5-dibromo-4-hydroxy-benzyl)-2-[4-[4-hydroxy-4-(trifluoromethyl)piperidino]piperidino]-2-keto-ethyl] ester Formula: C35H42Br2F3N5O6 MolecularWeight: 845.54109

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1N2CCC(CC2)(C(F)(F)F)O)C(=O)C(CC3=CC(=C(C(=C3)Br)O)Br)OC(=O)N4CCC(CC4)N5CCC6=CC=CC=C6NC5=O

Isomeric SMILES

C1CN(CCC1N2CCC(CC2)(C(F)(F)F)O)C(=O)[C@@H](CC3=CC(=C(C(=C3)Br)O)Br)OC(=O)N4CCC(CC4)N5CCC6=CC=CC=C6NC5=O

InChI

InChI=1S/C35H42Br2F3N5O6/c36-26-19-22(20-27(37)30(26)46)21-29(31(47)43-12-6-24(7-13-43)42-17-10-34(50,11-18-42)35(38,39)40)51-33(49)44-14-8-25(9-15-44)45-16-5-23-3-1-2-4-28(23)41-32(45)48/h1-4,19-20,24-25,29,46,50H,5-18,21H2,(H,41,48)/t29-/m1/s1