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

Systemtic Name: 4-[[[(2S)-1-azanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]-[(3R)-1-(1,3-benzodioxol-5-ylmethyl)-1-propyl-piperidin-1-ium-3-yl]carbamoyl]amino]-N-propan-2-yl-benzamide Openeye Name: 4-[[[(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-[(3R)-1-(1,3-benzodioxol-5-ylmethyl)-1-propyl-piperidin-1-ium-3-yl]carbamoyl]amino]-N-isopropyl-benzamide CAS Name: 4-[[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3R)-1-(1,3-benzodioxol-5-ylmethyl)-1-propyl-3-piperidin-1-iumyl]amino]-oxomethyl]amino]-N-propan-2-ylbenzamide IUPAC Name: 4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3R)-1-(1,3-benzodioxol-5-ylmethyl)-1-propylpiperidin-1-ium-3-yl]carbamoyl]amino]-N-propan-2-ylbenzamide Traditional Name: 4-[[[(1S)-2-amino-1-(4-hydroxybenzyl)-2-keto-ethyl]-[(3R)-1-piperonyl-1-propyl-piperidin-1-ium-3-yl]carbamoyl]amino]-N-isopropyl-benzamide Formula: C36H46N5O6+ MolecularWeight: 644.78034

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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)NC(C)C)CC4=CC5=C(C=C4)OCO5

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)NC(C)C)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C36H45N5O6/c1-4-17-41(21-26-9-16-32-33(20-26)47-23-46-32)18-5-6-29(22-41)40(31(34(37)43)19-25-7-14-30(42)15-8-25)36(45)39-28-12-10-27(11-13-28)35(44)38-24(2)3/h7-16,20,24,29,31H,4-6,17-19,21-23H2,1-3H3,(H4-,37,38,39,42,43,44,45)/p+1/t29-,31+,41?/m1/s1