3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid;[3-[(1-hydroxy-3-oxobutan-2-yl)carbamoyl]pyridin-1-ium-1-yl]methyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate

C52H64N6O15+2 — CID 157391314

IUPAC3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid;[3-[(1-hydroxy-3-oxobutan-2-yl)carbamoyl]pyridin-1-ium-1-yl]methyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate
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(C)=O)c1
InChIInChI=1S/C26H31N3O8.C26H31N3O7/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;1-18(31)21(16-30)27-24(32)20-11-8-13-28(15-20)17-36-26(34)29-14-7-6-12-22(29)23(25(33)35-2)19-9-4-3-5-10-19/h3-5,8-11,13,15,17,20-22,30H,6-7,12,14,16H2,1-2H3,(H-,27,31,32,33);3-5,8-11,13,15,21-23,30H,6-7,12,14,16-17H2,1-2H3/p+2
InChIKeyBMAQEPBWKKSVHJ-UHFFFAOYSA-P
MW1013.11 g/mol
LogP3.00
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-[(1-hydroxy-3-oxobutan-2-yl)carbamoyl]pyridin-1-ium-1-yl]methyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate

3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid;[3-[(1-hydroxy-3-oxobutan-2-yl)carbamoyl]pyridin-1-ium-1-yl]methyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate (PubChem CID 157391314) has the molecular formula C52H64N6O15+2 and a molecular weight of 1013.11 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-[(1-hydroxy-3-oxobutan-2-yl)carbamoyl]pyridin-1-ium-1-yl]methyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate.

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-[(1-hydroxy-3-oxobutan-2-yl)carbamoyl]pyridin-1-ium-1-yl]methyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate
PubChem CID157391314
Molecular FormulaC52H64N6O15+2
Molecular Weight1013.11 g/mol
Exact Mass1012.44
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-[(1-hydroxy-3-oxobutan-2-yl)carbamoyl]pyridin-1-ium-1-yl]methyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate
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(C)=O)c1
InChIInChI=1S/C26H31N3O8.C26H31N3O7/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;1-18(31)21(16-30)27-24(32)20-11-8-13-28(15-20)17-36-26(34)29-14-7-6-12-22(29)23(25(33)35-2)19-9-4-3-5-10-19/h3-5,8-11,13,15,17,20-22,30H,6-7,12,14,16H2,1-2H3,(H-,27,31,32,33);3-5,8-11,13,15,21-23,30H,6-7,12,14,16-17H2,1-2H3/p+2
InChIKeyBMAQEPBWKKSVHJ-UHFFFAOYSA-P
XLogP3.00
TPSA272.47 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.11
LogP ≤ 53.00
H-Bond Donors ≤ 55
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-[(1-hydroxy-3-oxobutan-2-yl)carbamoyl]pyridin-1-ium-1-yl]methyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Serdexmethylphenidate
CID 134823895
Serdexmethylphenidate Chloride
CID 134823897
Ac-Phe-aThr-Leu-Asp-Ala-Asp-pyrid-3-yl
CID 73348421
(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
tert-butyl (2R,3S)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-3-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,3R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-3-hydroxypyrrolidine-1-carboxylate
CID 158681133
2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[4-[(pyridine-3-carbonylamino)methyl]phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetic acid
CID 18451762
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

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-[(1-hydroxy-3-oxobutan-2-yl)carbamoyl]pyridin-1-ium-1-yl]methyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate?
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-[(1-hydroxy-3-oxobutan-2-yl)carbamoyl]pyridin-1-ium-1-yl]methyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate (CID 157391314) 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-[(1-hydroxy-3-oxobutan-2-yl)carbamoyl]pyridin-1-ium-1-yl]methyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate.
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-[(1-hydroxy-3-oxobutan-2-yl)carbamoyl]pyridin-1-ium-1-yl]methyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate?
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-[(1-hydroxy-3-oxobutan-2-yl)carbamoyl]pyridin-1-ium-1-yl]methyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate 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(C)=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-[(1-hydroxy-3-oxobutan-2-yl)carbamoyl]pyridin-1-ium-1-yl]methyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate?
The InChIKey is BMAQEPBWKKSVHJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H31N3O8.C26H31N3O7/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;1-18(31)21(16-30)27-24(32)20-11-8-13-28(15-20)17-36-26(34)29-14-7-6-12-22(29)23(25(33)35-2)19-9-4-3-5-10-19/h3-5,8-11,13,15,17,20-22,30H,6-7,12,14,16H2,1-2H3,(H-,27,31,32,33);3-5,8-11,13,15,21-23,30H,6-7,12,14,16-17H2,1-2H3/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-[(1-hydroxy-3-oxobutan-2-yl)carbamoyl]pyridin-1-ium-1-yl]methyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate?
3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid;[3-[(1-hydroxy-3-oxobutan-2-yl)carbamoyl]pyridin-1-ium-1-yl]methyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate has a molecular weight of 1013.11 g/mol, XLogP of 3.00, 18 rotatable bonds, 5 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-[(1-hydroxy-3-oxobutan-2-yl)carbamoyl]pyridin-1-ium-1-yl]methyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate is sourced from PubChem (CID 157391314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).