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

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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).