3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid;3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid

C51H62N6O16+2 — CID 157381820

IUPAC3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid;3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid
SMILESCOC(=O)C(c1ccccc1)C1CCCCN1C(=O)OC[n+]1cccc(C(=O)NC(C(=O)O)C(C)O)c1.COC(=O)C(c1ccccc1)C1CCCCN1C(=O)OC[n+]1cccc(C(=O)NC(CO)C(=O)O)c1
InChIInChI=1S/C26H31N3O8.C25H29N3O8/c1-17(30)22(24(32)33)27-23(31)19-11-8-13-28(15-19)16-37-26(35)29-14-7-6-12-20(29)21(25(34)36-2)18-9-4-3-5-10-18;1-35-24(33)21(17-8-3-2-4-9-17)20-11-5-6-13-28(20)25(34)36-16-27-12-7-10-18(14-27)22(30)26-19(15-29)23(31)32/h3-5,8-11,13,15,17,20-22,30H,6-7,12,14,16H2,1-2H3,(H-,27,31,32,33);2-4,7-10,12,14,19-21,29H,5-6,11,13,15-16H2,1H3,(H-,26,30,31,32)/p+2
InChIKeyBKYYLKAJFQNVEH-UHFFFAOYSA-P
MW1015.08 g/mol
LogP2.50
Rot. Bonds18

About 3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid;3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid

3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid;3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid (PubChem CID 157381820) has the molecular formula C51H62N6O16+2 and a molecular weight of 1015.08 g/mol. Its IUPAC name is 3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid;3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid;3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid
PubChem CID157381820
Molecular FormulaC51H62N6O16+2
Molecular Weight1015.08 g/mol
Exact Mass1014.42
IUPAC Name3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid;3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid
SMILESCOC(=O)C(c1ccccc1)C1CCCCN1C(=O)OC[n+]1cccc(C(=O)NC(C(=O)O)C(C)O)c1.COC(=O)C(c1ccccc1)C1CCCCN1C(=O)OC[n+]1cccc(C(=O)NC(CO)C(=O)O)c1
InChIInChI=1S/C26H31N3O8.C25H29N3O8/c1-17(30)22(24(32)33)27-23(31)19-11-8-13-28(15-19)16-37-26(35)29-14-7-6-12-20(29)21(25(34)36-2)18-9-4-3-5-10-18;1-35-24(33)21(17-8-3-2-4-9-17)20-11-5-6-13-28(20)25(34)36-16-27-12-7-10-18(14-27)22(30)26-19(15-29)23(31)32/h3-5,8-11,13,15,17,20-22,30H,6-7,12,14,16H2,1-2H3,(H-,27,31,32,33);2-4,7-10,12,14,19-21,29H,5-6,11,13,15-16H2,1H3,(H-,26,30,31,32)/p+2
InChIKeyBKYYLKAJFQNVEH-UHFFFAOYSA-P
XLogP2.50
TPSA292.70 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.08
LogP ≤ 52.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid;3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

Serdexmethylphenidate
CID 134823895
Serdexmethylphenidate Chloride
CID 134823897
2-[4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 73352979
(2S)-3-hydroxy-2-[[1-[[(2R)-2-[(1R)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid
CID 134823896
(2S)-N-(4-{(2S)-2-[(2S)-2-(3-Pyridylcarbonylamino)propanoylamino]-3-methylbutanoylamino}(1S,4S)-2,3-dihydroxy-5-phenyl-1-benzylpentyl)-2-[(2S)-2-(3-pyridylcarbonylamino)propanoylamino]-3-methylbutanamide
CID 5482388
N-[(1S)-1-[[1-benzyl-2,3-dihydroxy-4-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-5-phenyl-pentyl]carbamoyl]-2-methyl-propyl]pyridine-3-carboxamide
CID 3011029
CID 162177492
CID 162177492
N-[(2S)-1-[[3-hydroxy-4-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide
CID 22845574
4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide
CID 23577323
[(3R)-1-[3-(pyridine-3-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 67496145
4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 69412173
N-[1-[[(2S,3R,4R,5R)-6-(benzylamino)-3,4-dihydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]amino]-1-oxo-5-propyloctan-2-yl]pyridine-3-carboxamide
CID 69584756

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid;3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid;3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid (CID 157381820) is 3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid;3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid;3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid;3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid is COC(=O)C(c1ccccc1)C1CCCCN1C(=O)OC[n+]1cccc(C(=O)NC(C(=O)O)C(C)O)c1.COC(=O)C(c1ccccc1)C1CCCCN1C(=O)OC[n+]1cccc(C(=O)NC(CO)C(=O)O)c1.
What is the InChIKey of 3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid;3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid?
The InChIKey is BKYYLKAJFQNVEH-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H31N3O8.C25H29N3O8/c1-17(30)22(24(32)33)27-23(31)19-11-8-13-28(15-19)16-37-26(35)29-14-7-6-12-20(29)21(25(34)36-2)18-9-4-3-5-10-18;1-35-24(33)21(17-8-3-2-4-9-17)20-11-5-6-13-28(20)25(34)36-16-27-12-7-10-18(14-27)22(30)26-19(15-29)23(31)32/h3-5,8-11,13,15,17,20-22,30H,6-7,12,14,16H2,1-2H3,(H-,27,31,32,33);2-4,7-10,12,14,19-21,29H,5-6,11,13,15-16H2,1H3,(H-,26,30,31,32)/p+2.
What are the key properties of 3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid;3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid?
3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid;3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid has a molecular weight of 1015.08 g/mol, XLogP of 2.50, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid;3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 157381820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).