ethyl 4-[[(2S)-1-[[(3S)-1-[(3-cyanophenyl)methyl]-1-methyl-pyrrolidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]carbamoylamino]benzoate; 2,2,2-tris(fluoranyl)ethanoate

Systemtic Name: ethyl 4-[[(2S)-1-[[(3S)-1-[(3-cyanophenyl)methyl]-1-methyl-pyrrolidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]carbamoylamino]benzoate; 2,2,2-tris(fluoranyl)ethanoate Openeye Name: ethyl 4-[[(1S)-2-[[(3S)-1-[(3-cyanophenyl)methyl]-1-methyl-pyrrolidin-1-ium-3-yl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoylamino]benzoate; 2,2,2-trifluoroacetate CAS Name: 4-[[[[(2S)-1-[[(3S)-1-[(3-cyanophenyl)methyl]-1-methyl-3-pyrrolidin-1-iumyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-oxomethyl]amino]benzoic acid ethyl ester; 2,2,2-trifluoroacetate IUPAC Name: ethyl 4-[[(2S)-1-[[(3S)-1-[(3-cyanophenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate; 2,2,2-trifluoroacetate Traditional Name: 4-[[(1S)-2-[[(3S)-1-(3-cyanobenzyl)-1-methyl-pyrrolidin-1-ium-3-yl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]carbamoylamino]benzoic acid ethyl ester; 2,2,2-trifluoroacetate Formula: C34H36F3N5O7 MolecularWeight: 683.67415

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC3CC[N+](C3)(C)CC4=CC=CC(=C4)C#N.C(=O)(C(F)(F)F)[O-]

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@H]3CC[N+](C3)(C)CC4=CC=CC(=C4)C#N.C(=O)(C(F)(F)F)[O-]

InChI

InChI=1S/C32H35N5O5.C2HF3O2/c1-3-42-31(40)25-9-11-26(12-10-25)35-32(41)36-29(18-22-7-13-28(38)14-8-22)30(39)34-27-15-16-37(2,21-27)20-24-6-4-5-23(17-24)19-33;3-2(4,5)1(6)7/h4-14,17,27,29H,3,15-16,18,20-21H2,1-2H3,(H3-,34,35,36,38,39,40,41);(H,6,7)/t27-,29-,37?;/m0./s1