propyl 4-[[[(2S)-1-azanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]-[(3R)-1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-piperidin-1-ium-3-yl]carbamoyl]amino]benzoate

Systemtic Name: propyl 4-[[[(2S)-1-azanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]-[(3R)-1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-piperidin-1-ium-3-yl]carbamoyl]amino]benzoate Openeye Name: propyl 4-[[[(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-[(3R)-1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-piperidin-1-ium-3-yl]carbamoyl]amino]benzoate CAS Name: 4-[[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3R)-1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-piperidin-1-iumyl]amino]-oxomethyl]amino]benzoic acid propyl ester IUPAC Name: propyl 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3R)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]benzoate Traditional Name: 4-[[[(1S)-2-amino-1-(4-hydroxybenzyl)-2-keto-ethyl]-[(3R)-1-methyl-1-piperonyl-piperidin-1-ium-3-yl]carbamoyl]amino]benzoic acid propyl ester Formula: C34H41N4O7+ MolecularWeight: 617.71194

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC(=O)C1=CC=C(C=C1)NC(=O)N(C2CCC[N+](C2)(C)CC3=CC4=C(C=C3)OCO4)C(CC5=CC=C(C=C5)O)C(=O)N

Isomeric SMILES

CCCOC(=O)C1=CC=C(C=C1)NC(=O)N([C@@H]2CCC[N+](C2)(C)CC3=CC4=C(C=C3)OCO4)[C@@H](CC5=CC=C(C=C5)O)C(=O)N

InChI

InChI=1S/C34H40N4O7/c1-3-17-43-33(41)25-9-11-26(12-10-25)36-34(42)37(29(32(35)40)18-23-6-13-28(39)14-7-23)27-5-4-16-38(2,21-27)20-24-8-15-30-31(19-24)45-22-44-30/h6-15,19,27,29H,3-5,16-18,20-22H2,1-2H3,(H3-,35,36,39,40,41,42)/p+1/t27-,29+,38?/m1/s1