propan-2-yl 4-[[[(2S)-1-azanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]-[(3R)-1,1-bis(cyclopropylmethyl)piperidin-1-ium-3-yl]carbamoyl]amino]benzoate; 2,2,2-tris(fluoranyl)ethanoate

Systemtic Name: propan-2-yl 4-[[[(2S)-1-azanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]-[(3R)-1,1-bis(cyclopropylmethyl)piperidin-1-ium-3-yl]carbamoyl]amino]benzoate; 2,2,2-tris(fluoranyl)ethanoate Openeye Name: isopropyl 4-[[[(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-[(3R)-1,1-bis(cyclopropylmethyl)piperidin-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)-1,1-bis(cyclopropylmethyl)-3-piperidin-1-iumyl]amino]-oxomethyl]amino]benzoic acid propan-2-yl ester; 2,2,2-trifluoroacetate IUPAC Name: propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3R)-1,1-bis(cyclopropylmethyl)piperidin-1-ium-3-yl]carbamoyl]amino]benzoate; 2,2,2-trifluoroacetate Traditional Name: 4-[[[(1S)-2-amino-1-(4-hydroxybenzyl)-2-keto-ethyl]-[(3R)-1,1-bis(cyclopropylmethyl)piperidin-1-ium-3-yl]carbamoyl]amino]benzoic acid isopropyl ester; 2,2,2-trifluoroacetate Formula: C35H45F3N4O7 MolecularWeight: 690.74961

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)OC(=O)C1=CC=C(C=C1)NC(=O)N(C2CCC[N+](C2)(CC3CC3)CC4CC4)C(CC5=CC=C(C=C5)O)C(=O)N.C(=O)(C(F)(F)F)[O-]

Isomeric SMILES

CC(C)OC(=O)C1=CC=C(C=C1)NC(=O)N([C@@H]2CCC[N+](C2)(CC3CC3)CC4CC4)[C@@H](CC5=CC=C(C=C5)O)C(=O)N.C(=O)(C(F)(F)F)[O-]

InChI

InChI=1S/C33H44N4O5.C2HF3O2/c1-22(2)42-32(40)26-11-13-27(14-12-26)35-33(41)36(30(31(34)39)18-23-9-15-29(38)16-10-23)28-4-3-17-37(21-28,19-24-5-6-24)20-25-7-8-25;3-2(4,5)1(6)7/h9-16,22,24-25,28,30H,3-8,17-21H2,1-2H3,(H3-,34,35,38,39,40,41);(H,6,7)/t28-,30+;/m1./s1