1-(2-ethylbutyl)-3-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid

C30H37N3O6S — CID 54248232

IUPAC1-(2-ethylbutyl)-3-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid
SMILESCCC(CC)CN1CC(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)CCc3ccccc3)cc2)=CC=C1C(=O)O
InChIInChI=1S/C30H37N3O6S/c1-3-22(4-2)20-33-21-25(13-16-27(33)30(36)37)29(35)32-40(38,39)26-14-10-24(11-15-26)18-19-31-28(34)17-12-23-8-6-5-7-9-23/h5-11,13-16,22H,3-4,12,17-21H2,1-2H3,(H,31,34)(H,32,35)(H,36,37)
InChIKeyQUVRZXHXQDWJAI-UHFFFAOYSA-N
MW567.71 g/mol
LogP3.43
Rot. Bonds14

About 1-(2-ethylbutyl)-3-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid

1-(2-ethylbutyl)-3-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid (PubChem CID 54248232) has the molecular formula C30H37N3O6S and a molecular weight of 567.71 g/mol. Its IUPAC name is 1-(2-ethylbutyl)-3-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethylbutyl)-3-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid
PubChem CID54248232
Molecular FormulaC30H37N3O6S
Molecular Weight567.71 g/mol
Exact Mass567.24
IUPAC Name1-(2-ethylbutyl)-3-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid
SMILESCCC(CC)CN1CC(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)CCc3ccccc3)cc2)=CC=C1C(=O)O
InChIInChI=1S/C30H37N3O6S/c1-3-22(4-2)20-33-21-25(13-16-27(33)30(36)37)29(35)32-40(38,39)26-14-10-24(11-15-26)18-19-31-28(34)17-12-23-8-6-5-7-9-23/h5-11,13-16,22H,3-4,12,17-21H2,1-2H3,(H,31,34)(H,32,35)(H,36,37)
InChIKeyQUVRZXHXQDWJAI-UHFFFAOYSA-N
XLogP3.43
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.71
LogP ≤ 53.43
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-(2,2-dimethylpropyl)-3-[[4-[2-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid
CID 54514869
3-[[4-(butylcarbamoyl)phenyl]sulfonylcarbamoyl]-1-(2-methylpropyl)-2H-pyridine-6-carboxylic acid
CID 67783189
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
5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
CID 19928233
3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]propanamide
CID 100796384
N-(2,2-dimethylpropyl)-3-[4-(2-phenylethylsulfamoyl)phenyl]propanamide
CID 100796411
2-N-(2-methoxyethyl)-5-N-[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylpyridine-2,5-dicarboxamide
CID 19970692
2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid
CID 19970653
N-[2-(4-aminophenyl)ethyl]-3-phenylpropanamide
CID 39367183
4-[4-oxo-4-(2-phenylethylamino)butyl]benzenesulfonic acid
CID 23037515

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutyl)-3-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid?
The IUPAC name of 1-(2-ethylbutyl)-3-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid (CID 54248232) is 1-(2-ethylbutyl)-3-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid.
What is the SMILES notation for 1-(2-ethylbutyl)-3-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid?
The canonical SMILES for 1-(2-ethylbutyl)-3-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid is CCC(CC)CN1CC(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)CCc3ccccc3)cc2)=CC=C1C(=O)O.
What is the InChIKey of 1-(2-ethylbutyl)-3-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid?
The InChIKey is QUVRZXHXQDWJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O6S/c1-3-22(4-2)20-33-21-25(13-16-27(33)30(36)37)29(35)32-40(38,39)26-14-10-24(11-15-26)18-19-31-28(34)17-12-23-8-6-5-7-9-23/h5-11,13-16,22H,3-4,12,17-21H2,1-2H3,(H,31,34)(H,32,35)(H,36,37).
What are the key properties of 1-(2-ethylbutyl)-3-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid?
1-(2-ethylbutyl)-3-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid has a molecular weight of 567.71 g/mol, XLogP of 3.43, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutyl)-3-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid is sourced from PubChem (CID 54248232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).