ethyl 4-[[[(2S)-1-azanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]-[(8R)-5-azoniaspiro[4.4]nonan-8-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]-[(8R)-5-azoniaspiro[4.4]nonan-8-yl]carbamoyl]amino]benzoate; 2,2,2-tris(fluoranyl)ethanoate Openeye Name: ethyl 4-[[[(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-[(8R)-5-azoniaspiro[4.4]nonan-8-yl]carbamoyl]amino]benzoate; 2,2,2-trifluoroacetate CAS Name: 4-[[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(8R)-5-azoniaspiro[4.4]nonan-8-yl]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]-[(8R)-5-azoniaspiro[4.4]nonan-8-yl]carbamoyl]amino]benzoate; 2,2,2-trifluoroacetate Traditional Name: 4-[[[(1S)-2-amino-1-(4-hydroxybenzyl)-2-keto-ethyl]-[(8R)-5-azoniaspiro[4.4]nonan-8-yl]carbamoyl]amino]benzoic acid ethyl ester; 2,2,2-trifluoroacetate Formula: C29H35F3N4O7 MolecularWeight: 608.60601

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=O)N(C2CC[N+]3(C2)CCCC3)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+]3(C2)CCCC3)[C@@H](CC4=CC=C(C=C4)O)C(=O)N.C(=O)(C(F)(F)F)[O-]

InChI

InChI=1S/C27H34N4O5.C2HF3O2/c1-2-36-26(34)20-7-9-21(10-8-20)29-27(35)30(22-13-16-31(18-22)14-3-4-15-31)24(25(28)33)17-19-5-11-23(32)12-6-19;3-2(4,5)1(6)7/h5-12,22,24H,2-4,13-18H2,1H3,(H3-,28,29,32,33,34,35);(H,6,7)/t22-,24+;/m1./s1