1-(2,2-dimethylpropyl)-3-[[4-[2-(4-methylpentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid

C26H37N3O6S — CID 54464491

IUPAC1-(2,2-dimethylpropyl)-3-[[4-[2-(4-methylpentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid
SMILESCC(C)CCC(=O)NCCc1ccc(S(=O)(=O)NC(=O)C2=CC=C(C(=O)O)N(CC(C)(C)C)C2)cc1
InChIInChI=1S/C26H37N3O6S/c1-18(2)6-13-23(30)27-15-14-19-7-10-21(11-8-19)36(34,35)28-24(31)20-9-12-22(25(32)33)29(16-20)17-26(3,4)5/h7-12,18H,6,13-17H2,1-5H3,(H,27,30)(H,28,31)(H,32,33)
InChIKeyXDXBSENLCHFYBL-UHFFFAOYSA-N
MW519.66 g/mol
LogP2.84
Rot. Bonds11

About 1-(2,2-dimethylpropyl)-3-[[4-[2-(4-methylpentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid

1-(2,2-dimethylpropyl)-3-[[4-[2-(4-methylpentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid (PubChem CID 54464491) has the molecular formula C26H37N3O6S and a molecular weight of 519.66 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-[[4-[2-(4-methylpentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3-[[4-[2-(4-methylpentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid
PubChem CID54464491
Molecular FormulaC26H37N3O6S
Molecular Weight519.66 g/mol
Exact Mass519.24
IUPAC Name1-(2,2-dimethylpropyl)-3-[[4-[2-(4-methylpentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid
SMILESCC(C)CCC(=O)NCCc1ccc(S(=O)(=O)NC(=O)C2=CC=C(C(=O)O)N(CC(C)(C)C)C2)cc1
InChIInChI=1S/C26H37N3O6S/c1-18(2)6-13-23(30)27-15-14-19-7-10-21(11-8-19)36(34,35)28-24(31)20-9-12-22(25(32)33)29(16-20)17-26(3,4)5/h7-12,18H,6,13-17H2,1-5H3,(H,27,30)(H,28,31)(H,32,33)
InChIKeyXDXBSENLCHFYBL-UHFFFAOYSA-N
XLogP2.84
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.66
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(2,2-dimethylpropyl)-3-[[4-[2-(4-methylpentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid with MolForge

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Related Compounds

1-(2,2-dimethylpropyl)-3-[[4-[2-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid
CID 54514869
1-(2-ethylbutyl)-3-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid
CID 54248232
3-[[4-(butylcarbamoyl)phenyl]sulfonylcarbamoyl]-1-(2-methylpropyl)-2H-pyridine-6-carboxylic acid
CID 67783189
4-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
CID 35156747
3-phenyl-N-[2-[4-(piperidin-1-ylcarbamoylsulfamoyl)phenyl]ethyl]propanamide
CID 21389041
N-[2-[4-[(4-methylpiperidin-1-yl)carbamoylsulfamoyl]phenyl]ethyl]-3-phenylpropanamide
CID 21389104
4-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pentanamide
CID 78768780
N-(2,2-dimethylpropyl)-3-[4-(2-phenylethylsulfamoyl)phenyl]propanamide
CID 100796411
N-(3-methylbutyl)-3-(4-sulfamoylphenyl)propanamide
CID 60651835
N-[2-[4-[(4-methylpiperidin-1-yl)carbamoylsulfamoyl]phenyl]ethyl]hexanamide
CID 21389065
N-(benzenesulfonyl)-4-methylpentanamide
CID 47108729
N-[2-[4-(ethylsulfamoyl)phenyl]ethyl]-3-methylbutanamide
CID 112507172

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-3-[[4-[2-(4-methylpentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid?
The IUPAC name of 1-(2,2-dimethylpropyl)-3-[[4-[2-(4-methylpentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid (CID 54464491) is 1-(2,2-dimethylpropyl)-3-[[4-[2-(4-methylpentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-[[4-[2-(4-methylpentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3-[[4-[2-(4-methylpentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid is CC(C)CCC(=O)NCCc1ccc(S(=O)(=O)NC(=O)C2=CC=C(C(=O)O)N(CC(C)(C)C)C2)cc1.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3-[[4-[2-(4-methylpentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid?
The InChIKey is XDXBSENLCHFYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O6S/c1-18(2)6-13-23(30)27-15-14-19-7-10-21(11-8-19)36(34,35)28-24(31)20-9-12-22(25(32)33)29(16-20)17-26(3,4)5/h7-12,18H,6,13-17H2,1-5H3,(H,27,30)(H,28,31)(H,32,33).
What are the key properties of 1-(2,2-dimethylpropyl)-3-[[4-[2-(4-methylpentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid?
1-(2,2-dimethylpropyl)-3-[[4-[2-(4-methylpentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid has a molecular weight of 519.66 g/mol, XLogP of 2.84, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3-[[4-[2-(4-methylpentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid is sourced from PubChem (CID 54464491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).