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

C25H35N3O6S — CID 54514869

IUPAC1-(2,2-dimethylpropyl)-3-[[4-[2-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid
SMILESCCCCC(=O)NCCc1ccc(S(=O)(=O)NC(=O)C2=CC=C(C(=O)O)N(CC(C)(C)C)C2)cc1
InChIInChI=1S/C25H35N3O6S/c1-5-6-7-22(29)26-15-14-18-8-11-20(12-9-18)35(33,34)27-23(30)19-10-13-21(24(31)32)28(16-19)17-25(2,3)4/h8-13H,5-7,14-17H2,1-4H3,(H,26,29)(H,27,30)(H,31,32)
InChIKeyYLSGIVDGMQEANT-UHFFFAOYSA-N
MW505.64 g/mol
LogP2.60
Rot. Bonds11

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

1-(2,2-dimethylpropyl)-3-[[4-[2-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid (PubChem CID 54514869) has the molecular formula C25H35N3O6S and a molecular weight of 505.64 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-[[4-[2-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3-[[4-[2-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid
PubChem CID54514869
Molecular FormulaC25H35N3O6S
Molecular Weight505.64 g/mol
Exact Mass505.22
IUPAC Name1-(2,2-dimethylpropyl)-3-[[4-[2-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid
SMILESCCCCC(=O)NCCc1ccc(S(=O)(=O)NC(=O)C2=CC=C(C(=O)O)N(CC(C)(C)C)C2)cc1
InChIInChI=1S/C25H35N3O6S/c1-5-6-7-22(29)26-15-14-18-8-11-20(12-9-18)35(33,34)27-23(30)19-10-13-21(24(31)32)28(16-19)17-25(2,3)4/h8-13H,5-7,14-17H2,1-4H3,(H,26,29)(H,27,30)(H,31,32)
InChIKeyYLSGIVDGMQEANT-UHFFFAOYSA-N
XLogP2.60
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,2-dimethylpropyl)-3-[[4-[2-(4-methylpentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid
CID 54464491
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
N-[2-[4-[(4-methylpiperidin-1-yl)carbamoylsulfamoyl]phenyl]ethyl]hexanamide
CID 21389065
N-[4-[2-(hexanoylamino)ethyl]phenyl]sulfonylpyridine-3-carboxamide
CID 70214048
[5-[[4-[2-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentyl carbonate
CID 67749377
N-[2-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]pentanamide
CID 154093984
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-[2-(butanoylamino)ethyl]benzoic acid
CID 43665716
3-[4-(propylsulfamoyl)phenyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]propanamide
CID 100796461
4-[4-oxo-4-(2-phenylethylamino)butyl]benzenesulfonic acid
CID 23037515

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-3-[[4-[2-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid?
The IUPAC name of 1-(2,2-dimethylpropyl)-3-[[4-[2-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid (CID 54514869) is 1-(2,2-dimethylpropyl)-3-[[4-[2-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-[[4-[2-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3-[[4-[2-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid is CCCCC(=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-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid?
The InChIKey is YLSGIVDGMQEANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O6S/c1-5-6-7-22(29)26-15-14-18-8-11-20(12-9-18)35(33,34)27-23(30)19-10-13-21(24(31)32)28(16-19)17-25(2,3)4/h8-13H,5-7,14-17H2,1-4H3,(H,26,29)(H,27,30)(H,31,32).
What are the key properties of 1-(2,2-dimethylpropyl)-3-[[4-[2-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid?
1-(2,2-dimethylpropyl)-3-[[4-[2-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid has a molecular weight of 505.64 g/mol, XLogP of 2.60, 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-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid is sourced from PubChem (CID 54514869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).