propan-2-yl 4-[[[(2S)-1-azanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]-[(3R)-1-[(3,4-dimethoxyphenyl)methyl]-1-propyl-piperidin-1-ium-3-yl]carbamoyl]amino]benzoate

Systemtic Name: propan-2-yl 4-[[[(2S)-1-azanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]-[(3R)-1-[(3,4-dimethoxyphenyl)methyl]-1-propyl-piperidin-1-ium-3-yl]carbamoyl]amino]benzoate Openeye Name: isopropyl 4-[[[(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-[(3R)-1-[(3,4-dimethoxyphenyl)methyl]-1-propyl-piperidin-1-ium-3-yl]carbamoyl]amino]benzoate CAS Name: 4-[[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3R)-1-[(3,4-dimethoxyphenyl)methyl]-1-propyl-3-piperidin-1-iumyl]amino]-oxomethyl]amino]benzoic acid propan-2-yl ester IUPAC Name: propan-2-yl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3R)-1-[(3,4-dimethoxyphenyl)methyl]-1-propylpiperidin-1-ium-3-yl]carbamoyl]amino]benzoate Traditional Name: 4-[[[(1S)-2-amino-1-(4-hydroxybenzyl)-2-keto-ethyl]-[(3R)-1-propyl-1-veratryl-piperidin-1-ium-3-yl]carbamoyl]amino]benzoic acid isopropyl ester Formula: C37H49N4O7+ MolecularWeight: 661.80756

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Descriptors Computed from Structure

Canonical SMILES:

CCC[N+]1(CCCC(C1)N(C(CC2=CC=C(C=C2)O)C(=O)N)C(=O)NC3=CC=C(C=C3)C(=O)OC(C)C)CC4=CC(=C(C=C4)OC)OC

Isomeric SMILES

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

InChI

InChI=1S/C37H48N4O7/c1-6-19-41(23-27-11-18-33(46-4)34(22-27)47-5)20-7-8-30(24-41)40(32(35(38)43)21-26-9-16-31(42)17-10-26)37(45)39-29-14-12-28(13-15-29)36(44)48-25(2)3/h9-18,22,25,30,32H,6-8,19-21,23-24H2,1-5H3,(H3-,38,39,42,43,44,45)/p+1/t30-,32+,41?/m1/s1