[2-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]-5-[(1R)-1-[(3S)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]phenyl] methanesulfonate

C23H27N3O6S — CID 140772294

IUPAC[2-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]-5-[(1R)-1-[(3S)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]phenyl] methanesulfonate
SMILESCc1cc(CNC(=O)c2ccc([C@@H](C)[C@]3(C)CC(=O)NC3=O)cc2OS(C)(=O)=O)cc(C)n1
InChIInChI=1S/C23H27N3O6S/c1-13-8-16(9-14(2)25-13)12-24-21(28)18-7-6-17(10-19(18)32-33(5,30)31)15(3)23(4)11-20(27)26-22(23)29/h6-10,15H,11-12H2,1-5H3,(H,24,28)(H,26,27,29)/t15-,23+/m1/s1
InChIKeyPIMWSRDPMXXCLA-CMJOXMDJSA-N
MW473.55 g/mol
LogP2.12
Rot. Bonds7

About [2-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]-5-[(1R)-1-[(3S)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]phenyl] methanesulfonate

[2-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]-5-[(1R)-1-[(3S)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]phenyl] methanesulfonate (PubChem CID 140772294) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is [2-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]-5-[(1R)-1-[(3S)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]-5-[(1R)-1-[(3S)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]phenyl] methanesulfonate
PubChem CID140772294
Molecular FormulaC23H27N3O6S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Name[2-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]-5-[(1R)-1-[(3S)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]phenyl] methanesulfonate
SMILESCc1cc(CNC(=O)c2ccc([C@@H](C)[C@]3(C)CC(=O)NC3=O)cc2OS(C)(=O)=O)cc(C)n1
InChIInChI=1S/C23H27N3O6S/c1-13-8-16(9-14(2)25-13)12-24-21(28)18-7-6-17(10-19(18)32-33(5,30)31)15(3)23(4)11-20(27)26-22(23)29/h6-10,15H,11-12H2,1-5H3,(H,24,28)(H,26,27,29)/t15-,23+/m1/s1
InChIKeyPIMWSRDPMXXCLA-CMJOXMDJSA-N
XLogP2.12
TPSA131.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2,6-dimethyl-4-pyridinyl)methyl]-5-[(1R)-1-[(3S)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]pyridine-2-carboxamide
CID 126569478
N-[(2-ethyl-6-methyl-4-pyridinyl)methyl]-4-[1-[(3S)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]benzamide
CID 175048550
3-[1-[4-[2-[(2,6-dimethyl-4-pyridinyl)oxy]ethyl]phenyl]ethyl]-3-methylpyrrolidine-2,5-dione
CID 142474472
N-[(2,6-dimethyl-4-pyridinyl)methyl]-5-[(1R)-1-[(3R)-3-methyl-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]ethyl]pyridine-2-carboxamide
CID 123132325
N-[(2-ethyl-6-methyl-4-pyridinyl)methyl]-5-[(1R)-1-[(3R)-3-methyl-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]ethyl]pyridine-2-carboxamide
CID 126566726
N-benzyl-2-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 100779345
cis-(1S,3R)-3-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122112666
4-chloro-2-methoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 71822149
2-(dimethylamino)-N-[(2,6-dimethyl-4-pyridinyl)methyl]-2-(4-methylphenyl)acetamide
CID 72873453
2,6-dimethyl-N-[(2R)-2-(4-methylsulfonylphenyl)propyl]pyridine-4-carboxamide
CID 164630131
1-[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 122109509
2-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 122101524

Frequently Asked Questions

What is the IUPAC name of [2-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]-5-[(1R)-1-[(3S)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]phenyl] methanesulfonate?
The IUPAC name of [2-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]-5-[(1R)-1-[(3S)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]phenyl] methanesulfonate (CID 140772294) is [2-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]-5-[(1R)-1-[(3S)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]phenyl] methanesulfonate.
What is the SMILES notation for [2-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]-5-[(1R)-1-[(3S)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]phenyl] methanesulfonate?
The canonical SMILES for [2-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]-5-[(1R)-1-[(3S)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]phenyl] methanesulfonate is Cc1cc(CNC(=O)c2ccc([C@@H](C)[C@]3(C)CC(=O)NC3=O)cc2OS(C)(=O)=O)cc(C)n1.
What is the InChIKey of [2-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]-5-[(1R)-1-[(3S)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]phenyl] methanesulfonate?
The InChIKey is PIMWSRDPMXXCLA-CMJOXMDJSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-13-8-16(9-14(2)25-13)12-24-21(28)18-7-6-17(10-19(18)32-33(5,30)31)15(3)23(4)11-20(27)26-22(23)29/h6-10,15H,11-12H2,1-5H3,(H,24,28)(H,26,27,29)/t15-,23+/m1/s1.
What are the key properties of [2-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]-5-[(1R)-1-[(3S)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]phenyl] methanesulfonate?
[2-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]-5-[(1R)-1-[(3S)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]phenyl] methanesulfonate has a molecular weight of 473.55 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]-5-[(1R)-1-[(3S)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]phenyl] methanesulfonate is sourced from PubChem (CID 140772294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).