3-[2-(6-benzyl-2-oxo-1H-pyridin-3-yl)pentanoylamino]-5-fluoro-4-oxopentanoic acid

C22H25FN2O5 — CID 87601539

IUPAC3-[2-(6-benzyl-2-oxo-1H-pyridin-3-yl)pentanoylamino]-5-fluoro-4-oxopentanoic acid
SMILESCCCC(C(=O)NC(CC(=O)O)C(=O)CF)c1ccc(Cc2ccccc2)[nH]c1=O
InChIInChI=1S/C22H25FN2O5/c1-2-6-16(22(30)25-18(12-20(27)28)19(26)13-23)17-10-9-15(24-21(17)29)11-14-7-4-3-5-8-14/h3-5,7-10,16,18H,2,6,11-13H2,1H3,(H,24,29)(H,25,30)(H,27,28)
InChIKeyISNYWFFAKAZOEH-UHFFFAOYSA-N
MW416.45 g/mol
LogP2.35
Rot. Bonds11

About 3-[2-(6-benzyl-2-oxo-1H-pyridin-3-yl)pentanoylamino]-5-fluoro-4-oxopentanoic acid

3-[2-(6-benzyl-2-oxo-1H-pyridin-3-yl)pentanoylamino]-5-fluoro-4-oxopentanoic acid (PubChem CID 87601539) has the molecular formula C22H25FN2O5 and a molecular weight of 416.45 g/mol. Its IUPAC name is 3-[2-(6-benzyl-2-oxo-1H-pyridin-3-yl)pentanoylamino]-5-fluoro-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[2-(6-benzyl-2-oxo-1H-pyridin-3-yl)pentanoylamino]-5-fluoro-4-oxopentanoic acid
PubChem CID87601539
Molecular FormulaC22H25FN2O5
Molecular Weight416.45 g/mol
Exact Mass416.17
IUPAC Name3-[2-(6-benzyl-2-oxo-1H-pyridin-3-yl)pentanoylamino]-5-fluoro-4-oxopentanoic acid
SMILESCCCC(C(=O)NC(CC(=O)O)C(=O)CF)c1ccc(Cc2ccccc2)[nH]c1=O
InChIInChI=1S/C22H25FN2O5/c1-2-6-16(22(30)25-18(12-20(27)28)19(26)13-23)17-10-9-15(24-21(17)29)11-14-7-4-3-5-8-14/h3-5,7-10,16,18H,2,6,11-13H2,1H3,(H,24,29)(H,25,30)(H,27,28)
InChIKeyISNYWFFAKAZOEH-UHFFFAOYSA-N
XLogP2.35
TPSA116.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[2-(6-benzyl-2-oxo-1H-pyridin-3-yl)pentanoylamino]-5-fluoro-4-oxopentanoic acid 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

(3S)-3-[[(2S)-2-(1H-benzimidazole-2-carbonylamino)propanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 90983656
(3S)-3-[[(2S)-2-[(5-benzyl-1H-pyrrole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid
CID 22881967
5-fluoro-3-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid
CID 133109194
3-[2-[2-[(3-tert-butylphenyl)methyl]-3-oxopyridazin-4-yl]butanoylamino]-5-fluoro-4-oxopentanoic acid
CID 24763135
(4R)-5-[[(2R)-1-[[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 125352339
5-fluoro-3-[2-[4-methyl-2-oxo-1-(2-phenylethenyl)-3-pyridinyl]butanoylamino]-4-oxopentanoic acid
CID 174599925
(4R)-5-[[(2R)-1-[[(2R)-1-carboxy-4-fluoro-3-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 125352341
(3S)-5-benzylsulfanyl-3-[[(2S)-2-[[(2S)-2-(5-bromo-2-methoxyphenyl)pentanoyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 23645232
(3S)-5-fluoro-4-oxo-3-[2-[2-oxo-3-[(2-phenylacetyl)amino]-1-pyridinyl]butanoylamino]pentanoic acid
CID 87113510
5-fluoro-4-oxo-3-[[(2R)-2-[2-oxo-3-[(2-phenylacetyl)amino]-1-pyridinyl]butanoyl]amino]pentanoic acid
CID 135830884
(3R)-3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 87115188
3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 11583861

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-benzyl-2-oxo-1H-pyridin-3-yl)pentanoylamino]-5-fluoro-4-oxopentanoic acid?
The IUPAC name of 3-[2-(6-benzyl-2-oxo-1H-pyridin-3-yl)pentanoylamino]-5-fluoro-4-oxopentanoic acid (CID 87601539) is 3-[2-(6-benzyl-2-oxo-1H-pyridin-3-yl)pentanoylamino]-5-fluoro-4-oxopentanoic acid.
What is the SMILES notation for 3-[2-(6-benzyl-2-oxo-1H-pyridin-3-yl)pentanoylamino]-5-fluoro-4-oxopentanoic acid?
The canonical SMILES for 3-[2-(6-benzyl-2-oxo-1H-pyridin-3-yl)pentanoylamino]-5-fluoro-4-oxopentanoic acid is CCCC(C(=O)NC(CC(=O)O)C(=O)CF)c1ccc(Cc2ccccc2)[nH]c1=O.
What is the InChIKey of 3-[2-(6-benzyl-2-oxo-1H-pyridin-3-yl)pentanoylamino]-5-fluoro-4-oxopentanoic acid?
The InChIKey is ISNYWFFAKAZOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O5/c1-2-6-16(22(30)25-18(12-20(27)28)19(26)13-23)17-10-9-15(24-21(17)29)11-14-7-4-3-5-8-14/h3-5,7-10,16,18H,2,6,11-13H2,1H3,(H,24,29)(H,25,30)(H,27,28).
What are the key properties of 3-[2-(6-benzyl-2-oxo-1H-pyridin-3-yl)pentanoylamino]-5-fluoro-4-oxopentanoic acid?
3-[2-(6-benzyl-2-oxo-1H-pyridin-3-yl)pentanoylamino]-5-fluoro-4-oxopentanoic acid has a molecular weight of 416.45 g/mol, XLogP of 2.35, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-benzyl-2-oxo-1H-pyridin-3-yl)pentanoylamino]-5-fluoro-4-oxopentanoic acid is sourced from PubChem (CID 87601539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).