5-fluoro-4-oxo-3-[[(2R)-2-[2-oxo-3-[(2-phenylacetyl)amino]-1-pyridinyl]butanoyl]amino]pentanoic acid

C22H24FN3O6 — CID 135830884

IUPAC5-fluoro-4-oxo-3-[[(2R)-2-[2-oxo-3-[(2-phenylacetyl)amino]-1-pyridinyl]butanoyl]amino]pentanoic acid
SMILESCC[C@H](C(=O)NC(CC(=O)O)C(=O)CF)n1cccc(NC(=O)Cc2ccccc2)c1=O
InChIInChI=1S/C22H24FN3O6/c1-2-17(21(31)25-16(12-20(29)30)18(27)13-23)26-10-6-9-15(22(26)32)24-19(28)11-14-7-4-3-5-8-14/h3-10,16-17H,2,11-13H2,1H3,(H,24,28)(H,25,31)(H,29,30)/t16?,17-/m1/s1
InChIKeyOFCUAHSDAKGDGY-ZYMOGRSISA-N
MW445.45 g/mol
LogP1.48
Rot. Bonds11

About 5-fluoro-4-oxo-3-[[(2R)-2-[2-oxo-3-[(2-phenylacetyl)amino]-1-pyridinyl]butanoyl]amino]pentanoic acid

5-fluoro-4-oxo-3-[[(2R)-2-[2-oxo-3-[(2-phenylacetyl)amino]-1-pyridinyl]butanoyl]amino]pentanoic acid (PubChem CID 135830884) has the molecular formula C22H24FN3O6 and a molecular weight of 445.45 g/mol. Its IUPAC name is 5-fluoro-4-oxo-3-[[(2R)-2-[2-oxo-3-[(2-phenylacetyl)amino]-1-pyridinyl]butanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-fluoro-4-oxo-3-[[(2R)-2-[2-oxo-3-[(2-phenylacetyl)amino]-1-pyridinyl]butanoyl]amino]pentanoic acid
PubChem CID135830884
Molecular FormulaC22H24FN3O6
Molecular Weight445.45 g/mol
Exact Mass445.16
IUPAC Name5-fluoro-4-oxo-3-[[(2R)-2-[2-oxo-3-[(2-phenylacetyl)amino]-1-pyridinyl]butanoyl]amino]pentanoic acid
SMILESCC[C@H](C(=O)NC(CC(=O)O)C(=O)CF)n1cccc(NC(=O)Cc2ccccc2)c1=O
InChIInChI=1S/C22H24FN3O6/c1-2-17(21(31)25-16(12-20(29)30)18(27)13-23)26-10-6-9-15(22(26)32)24-19(28)11-14-7-4-3-5-8-14/h3-10,16-17H,2,11-13H2,1H3,(H,24,28)(H,25,31)(H,29,30)/t16?,17-/m1/s1
InChIKeyOFCUAHSDAKGDGY-ZYMOGRSISA-N
XLogP1.48
TPSA134.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-fluoro-4-oxo-3-[[(2R)-2-[2-oxo-3-[(2-phenylacetyl)amino]-1-pyridinyl]butanoyl]amino]pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-5-fluoro-4-oxo-3-[2-[2-oxo-3-[(2-phenylacetyl)amino]-1-pyridinyl]butanoylamino]pentanoic acid
CID 87113510
3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid
CID 72958408
(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
3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 11583861
(3S)-3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-4-phenylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 87115222
5-fluoro-3-[[(2S)-3-methyl-2-[2-oxo-3-(propanoylamino)-1-pyridinyl]butanoyl]amino]-4-oxopentanoic acid
CID 11749857
3-[2-[3-[(2-methoxyacetyl)amino]-2-oxo-1-pyridinyl]butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 72759071
(3S)-3-[[(2S)-2-[3-(2-methylpropanoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 42602170
(3S)-3-[2-(3-acetamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 87113494
3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-3-thiophen-2-ylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 11720249

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-oxo-3-[[(2R)-2-[2-oxo-3-[(2-phenylacetyl)amino]-1-pyridinyl]butanoyl]amino]pentanoic acid?
The IUPAC name of 5-fluoro-4-oxo-3-[[(2R)-2-[2-oxo-3-[(2-phenylacetyl)amino]-1-pyridinyl]butanoyl]amino]pentanoic acid (CID 135830884) is 5-fluoro-4-oxo-3-[[(2R)-2-[2-oxo-3-[(2-phenylacetyl)amino]-1-pyridinyl]butanoyl]amino]pentanoic acid.
What is the SMILES notation for 5-fluoro-4-oxo-3-[[(2R)-2-[2-oxo-3-[(2-phenylacetyl)amino]-1-pyridinyl]butanoyl]amino]pentanoic acid?
The canonical SMILES for 5-fluoro-4-oxo-3-[[(2R)-2-[2-oxo-3-[(2-phenylacetyl)amino]-1-pyridinyl]butanoyl]amino]pentanoic acid is CC[C@H](C(=O)NC(CC(=O)O)C(=O)CF)n1cccc(NC(=O)Cc2ccccc2)c1=O.
What is the InChIKey of 5-fluoro-4-oxo-3-[[(2R)-2-[2-oxo-3-[(2-phenylacetyl)amino]-1-pyridinyl]butanoyl]amino]pentanoic acid?
The InChIKey is OFCUAHSDAKGDGY-ZYMOGRSISA-N. The full InChI is InChI=1S/C22H24FN3O6/c1-2-17(21(31)25-16(12-20(29)30)18(27)13-23)26-10-6-9-15(22(26)32)24-19(28)11-14-7-4-3-5-8-14/h3-10,16-17H,2,11-13H2,1H3,(H,24,28)(H,25,31)(H,29,30)/t16?,17-/m1/s1.
What are the key properties of 5-fluoro-4-oxo-3-[[(2R)-2-[2-oxo-3-[(2-phenylacetyl)amino]-1-pyridinyl]butanoyl]amino]pentanoic acid?
5-fluoro-4-oxo-3-[[(2R)-2-[2-oxo-3-[(2-phenylacetyl)amino]-1-pyridinyl]butanoyl]amino]pentanoic acid has a molecular weight of 445.45 g/mol, XLogP of 1.48, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-oxo-3-[[(2R)-2-[2-oxo-3-[(2-phenylacetyl)amino]-1-pyridinyl]butanoyl]amino]pentanoic acid is sourced from PubChem (CID 135830884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).