ethyl 4-[[[(2S)-1-azanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]-[(3R)-1-[(4-hydroxyphenyl)methyl]-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-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]-[(3R)-1-[(4-hydroxyphenyl)methyl]-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-hydroxyphenyl)methyl]-2-oxo-ethyl]-[(3R)-1-[(4-hydroxyphenyl)methyl]-1-methyl-pyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate; 2,2,2-trifluoroacetate CAS Name: 4-[[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3R)-1-[(4-hydroxyphenyl)methyl]-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-hydroxyphenyl)-1-oxopropan-2-yl]-[(3R)-1-[(4-hydroxyphenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate; 2,2,2-trifluoroacetate Traditional Name: 4-[[[(1S)-2-amino-1-(4-hydroxybenzyl)-2-keto-ethyl]-[(3R)-1-(4-hydroxybenzyl)-1-methyl-pyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoic acid ethyl ester; 2,2,2-trifluoroacetate Formula: C33H37F3N4O8 MolecularWeight: 674.66409

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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=CC=C(C=C3)O)C(CC4=CC=C(C=C4)O)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=CC=C(C=C3)O)[C@@H](CC4=CC=C(C=C4)O)C(=O)N.C(=O)(C(F)(F)F)[O-]

InChI

InChI=1S/C31H36N4O6.C2HF3O2/c1-3-41-30(39)23-8-10-24(11-9-23)33-31(40)34(28(29(32)38)18-21-4-12-26(36)13-5-21)25-16-17-35(2,20-25)19-22-6-14-27(37)15-7-22;3-2(4,5)1(6)7/h4-15,25,28H,3,16-20H2,1-2H3,(H4-,32,33,36,37,38,39,40);(H,6,7)/t25-,28+,35?;/m1./s1