ethyl 4-[[(2S)-1-[[(3S)-1-[(4-fluorophenyl)methyl]-1-propyl-pyrrolidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]carbamoylamino]benzoate

Systemtic Name: ethyl 4-[[(2S)-1-[[(3S)-1-[(4-fluorophenyl)methyl]-1-propyl-pyrrolidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]carbamoylamino]benzoate Openeye Name: ethyl 4-[[(1S)-2-[[(3S)-1-[(4-fluorophenyl)methyl]-1-propyl-pyrrolidin-1-ium-3-yl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoylamino]benzoate CAS Name: 4-[[[[(2S)-1-[[(3S)-1-[(4-fluorophenyl)methyl]-1-propyl-3-pyrrolidin-1-iumyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-oxomethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[(2S)-1-[[(3S)-1-[(4-fluorophenyl)methyl]-1-propylpyrrolidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate Traditional Name: 4-[[(1S)-2-[[(3S)-1-(4-fluorobenzyl)-1-propyl-pyrrolidin-1-ium-3-yl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]carbamoylamino]benzoic acid ethyl ester Formula: C33H40FN4O5+ MolecularWeight: 591.692903

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Descriptors Computed from Structure

Canonical SMILES:

CCC[N+]1(CCC(C1)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)NC3=CC=C(C=C3)C(=O)OCC)CC4=CC=C(C=C4)F

Isomeric SMILES

CCC[N+]1(CC[C@@H](C1)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)NC3=CC=C(C=C3)C(=O)OCC)CC4=CC=C(C=C4)F

InChI

InChI=1S/C33H39FN4O5/c1-3-18-38(21-24-5-11-26(34)12-6-24)19-17-28(22-38)35-31(40)30(20-23-7-15-29(39)16-8-23)37-33(42)36-27-13-9-25(10-14-27)32(41)43-4-2/h5-16,28,30H,3-4,17-22H2,1-2H3,(H3-,35,36,37,39,40,41,42)/p+1/t28-,30-,38?/m0/s1