3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid

C21H22FN3O6 — CID 72958408

IUPAC3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid
SMILESCCC(C(=O)NC(CC(=O)O)C(=O)CF)n1cccc(NC(=O)c2ccccc2)c1=O
InChIInChI=1S/C21H22FN3O6/c1-2-16(20(30)24-15(11-18(27)28)17(26)12-22)25-10-6-9-14(21(25)31)23-19(29)13-7-4-3-5-8-13/h3-10,15-16H,2,11-12H2,1H3,(H,23,29)(H,24,30)(H,27,28)
InChIKeyMYPRERWTTVXKPD-UHFFFAOYSA-N
MW431.42 g/mol
LogP1.55
Rot. Bonds10

About 3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid

3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid (PubChem CID 72958408) has the molecular formula C21H22FN3O6 and a molecular weight of 431.42 g/mol. Its IUPAC name is 3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid
PubChem CID72958408
Molecular FormulaC21H22FN3O6
Molecular Weight431.42 g/mol
Exact Mass431.15
IUPAC Name3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid
SMILESCCC(C(=O)NC(CC(=O)O)C(=O)CF)n1cccc(NC(=O)c2ccccc2)c1=O
InChIInChI=1S/C21H22FN3O6/c1-2-16(20(30)24-15(11-18(27)28)17(26)12-22)25-10-6-9-14(21(25)31)23-19(29)13-7-4-3-5-8-13/h3-10,15-16H,2,11-12H2,1H3,(H,23,29)(H,24,30)(H,27,28)
InChIKeyMYPRERWTTVXKPD-UHFFFAOYSA-N
XLogP1.55
TPSA134.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-4-phenylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 87115222
(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
3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-3-thiophen-2-ylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 11720249
3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 72759280
(3R)-3-[[(2S)-2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 87922135
(3S)-5-fluoro-4-oxo-3-[[(2S)-2-[2-oxo-3-(phenylcarbamoylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]pentanoic acid
CID 87115229
(3R)-3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 87115188
5-fluoro-3-[[(2S)-3-methyl-2-[2-oxo-3-(propanoylamino)-1-pyridinyl]butanoyl]amino]-4-oxopentanoic acid
CID 11749857
(3S)-3-[2-(3-acetamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 87113494
3-[2-[3-[(2-methoxyacetyl)amino]-2-oxo-1-pyridinyl]butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 72759071
3-[[(2S)-2-[3-(methoxycarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid
CID 88934729

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid?
The IUPAC name of 3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid (CID 72958408) is 3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid.
What is the SMILES notation for 3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid?
The canonical SMILES for 3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid is CCC(C(=O)NC(CC(=O)O)C(=O)CF)n1cccc(NC(=O)c2ccccc2)c1=O.
What is the InChIKey of 3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid?
The InChIKey is MYPRERWTTVXKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O6/c1-2-16(20(30)24-15(11-18(27)28)17(26)12-22)25-10-6-9-14(21(25)31)23-19(29)13-7-4-3-5-8-13/h3-10,15-16H,2,11-12H2,1H3,(H,23,29)(H,24,30)(H,27,28).
What are the key properties of 3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid?
3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid has a molecular weight of 431.42 g/mol, XLogP of 1.55, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid is sourced from PubChem (CID 72958408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).