ethyl 4-[[[(2S)-1-azanyl-3-(4-bromophenyl)-1-oxidanylidene-propan-2-yl]-[(3R)-1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-pyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate; 2,2,2-tris(fluoranyl)ethanoate

Systemtic Name: ethyl 4-[[[(2S)-1-azanyl-3-(4-bromophenyl)-1-oxidanylidene-propan-2-yl]-[(3R)-1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-pyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate; 2,2,2-tris(fluoranyl)ethanoate Openeye Name: ethyl 4-[[[(1S)-2-amino-1-[(4-bromophenyl)methyl]-2-oxo-ethyl]-[(3R)-1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-pyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate; 2,2,2-trifluoroacetate CAS Name: 4-[[[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-[(3R)-1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-pyrrolidin-1-iumyl]amino]-oxomethyl]amino]benzoic acid ethyl ester; 2,2,2-trifluoroacetate IUPAC Name: ethyl 4-[[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-[(3R)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate; 2,2,2-trifluoroacetate Traditional Name: 4-[[[(1S)-2-amino-1-(4-bromobenzyl)-2-keto-ethyl]-[(3R)-1-methyl-1-piperonyl-pyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoic acid ethyl ester; 2,2,2-trifluoroacetate Formula: C34H36BrF3N4O8 MolecularWeight: 765.57085

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=O)N(C2CC[N+](C2)(C)CC3=CC4=C(C=C3)OCO4)C(CC5=CC=C(C=C5)Br)C(=O)N.C(=O)(C(F)(F)F)[O-]

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)N([C@@H]2CC[N+](C2)(C)CC3=CC4=C(C=C3)OCO4)[C@@H](CC5=CC=C(C=C5)Br)C(=O)N.C(=O)(C(F)(F)F)[O-]

InChI

InChI=1S/C32H35BrN4O6.C2HF3O2/c1-3-41-31(39)23-7-11-25(12-8-23)35-32(40)36(27(30(34)38)16-21-4-9-24(33)10-5-21)26-14-15-37(2,19-26)18-22-6-13-28-29(17-22)43-20-42-28;3-2(4,5)1(6)7/h4-13,17,26-27H,3,14-16,18-20H2,1-2H3,(H2-,34,35,38,39,40);(H,6,7)/t26-,27+,37?;/m1./s1