ethyl 4-[[[(2S)-1-azanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]-[(3R)-1-[(3-chlorophenyl)methyl]-1-methyl-pyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate

Systemtic Name: ethyl 4-[[[(2S)-1-azanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]-[(3R)-1-[(3-chlorophenyl)methyl]-1-methyl-pyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate Openeye Name: ethyl 4-[[[(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-[(3R)-1-[(3-chlorophenyl)methyl]-1-methyl-pyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate CAS Name: 4-[[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3R)-1-[(3-chlorophenyl)methyl]-1-methyl-3-pyrrolidin-1-iumyl]amino]-oxomethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3R)-1-[(3-chlorophenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate Traditional Name: 4-[[[(1S)-2-amino-1-(4-hydroxybenzyl)-2-keto-ethyl]-[(3R)-1-(3-chlorobenzyl)-1-methyl-pyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoic acid ethyl ester Formula: C31H36ClN4O5+ MolecularWeight: 580.09434

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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(=CC=C3)Cl)C(CC4=CC=C(C=C4)O)C(=O)N

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)N([C@@H]2CC[N+](C2)(C)CC3=CC(=CC=C3)Cl)[C@@H](CC4=CC=C(C=C4)O)C(=O)N

InChI

InChI=1S/C31H35ClN4O5/c1-3-41-30(39)23-9-11-25(12-10-23)34-31(40)35(28(29(33)38)18-21-7-13-27(37)14-8-21)26-15-16-36(2,20-26)19-22-5-4-6-24(32)17-22/h4-14,17,26,28H,3,15-16,18-20H2,1-2H3,(H3-,33,34,37,38,39,40)/p+1/t26-,28+,36?/m1/s1