3-[[2-[3-[(2,6-dimethylbenzoyl)amino]-2-oxo-1-pyridinyl]acetyl]amino]-5-fluoro-4-oxopentanoic acid

C21H22FN3O6 — CID 143234609

IUPAC3-[[2-[3-[(2,6-dimethylbenzoyl)amino]-2-oxo-1-pyridinyl]acetyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCc1cccc(C)c1C(=O)Nc1cccn(CC(=O)NC(CC(=O)O)C(=O)CF)c1=O
InChIInChI=1S/C21H22FN3O6/c1-12-5-3-6-13(2)19(12)20(30)24-14-7-4-8-25(21(14)31)11-17(27)23-15(9-18(28)29)16(26)10-22/h3-8,15H,9-11H2,1-2H3,(H,23,27)(H,24,30)(H,28,29)
InChIKeyAIIUZWPTDUXHAU-UHFFFAOYSA-N
MW431.42 g/mol
LogP1.22
Rot. Bonds9

About 3-[[2-[3-[(2,6-dimethylbenzoyl)amino]-2-oxo-1-pyridinyl]acetyl]amino]-5-fluoro-4-oxopentanoic acid

3-[[2-[3-[(2,6-dimethylbenzoyl)amino]-2-oxo-1-pyridinyl]acetyl]amino]-5-fluoro-4-oxopentanoic acid (PubChem CID 143234609) has the molecular formula C21H22FN3O6 and a molecular weight of 431.42 g/mol. Its IUPAC name is 3-[[2-[3-[(2,6-dimethylbenzoyl)amino]-2-oxo-1-pyridinyl]acetyl]amino]-5-fluoro-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[[2-[3-[(2,6-dimethylbenzoyl)amino]-2-oxo-1-pyridinyl]acetyl]amino]-5-fluoro-4-oxopentanoic acid
PubChem CID143234609
Molecular FormulaC21H22FN3O6
Molecular Weight431.42 g/mol
Exact Mass431.15
IUPAC Name3-[[2-[3-[(2,6-dimethylbenzoyl)amino]-2-oxo-1-pyridinyl]acetyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCc1cccc(C)c1C(=O)Nc1cccn(CC(=O)NC(CC(=O)O)C(=O)CF)c1=O
InChIInChI=1S/C21H22FN3O6/c1-12-5-3-6-13(2)19(12)20(30)24-14-7-4-8-25(21(14)31)11-17(27)23-15(9-18(28)29)16(26)10-22/h3-8,15H,9-11H2,1-2H3,(H,23,27)(H,24,30)(H,28,29)
InChIKeyAIIUZWPTDUXHAU-UHFFFAOYSA-N
XLogP1.22
TPSA134.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[2-[3-[(2,6-dimethylbenzoyl)amino]-2-oxo-1-pyridinyl]acetyl]amino]-5-fluoro-4-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-(2-{3-[(Naphthalene-2-carbonyl)-amino]-2-oxo-2H-pyridin-1-yl}-butyrylamino)-4-oxo-5-phenethylamino-pentanoic acid
CID 44342283
3-[[(2S)-2-[3-(naphthalene-2-carbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2-phenylethylamino)pentanoic acid
CID 44341678
(S)-5-Butylamino-3-(2-{3-[(naphthalene-2-carbonyl)-amino]-2-oxo-2H-pyridin-1-yl}-butyrylamino)-4-oxo-pentanoic acid
CID 44384984
(S)-5-Hexylamino-3-(2-{3-[(naphthalene-2-carbonyl)-amino]-2-oxo-2H-pyridin-1-yl}-butyrylamino)-4-oxo-pentanoic acid
CID 44385481
(S)-5-(Methyl-phenethyl-amino)-3-(2-{3-[(naphthalene-2-carbonyl)-amino]-2-oxo-2H-pyridin-1-yl}-butyrylamino)-4-oxo-pentanoic acid
CID 44384930
N-[(2-ethyl-6-methylphenyl)carbonyl]-4-[1,6-dimethyl-4-(trifluoromethyl)-2-oxo-3-pyridinyl]-L-phenylalanine
CID 69714759
3-(2-{3-[(Naphthalene-2-carbonyl)-amino]-2-oxo-2H-pyridin-1-yl}-butyrylamino)-4-oxo-5-piperazin-1-yl-pentanoic acid
CID 44384790
5-Benzoylamino-3-(2-{3-[(naphthalene-2-carbonyl)-amino]-2-oxo-2H-pyridin-1-yl}-butyrylamino)-4-oxo-pentanoic acid
CID 44384817
3-(2-{3-[(Naphthalene-2-carbonyl)-amino]-2-oxo-2H-pyridin-1-yl}-butyrylamino)-4-oxo-5-(4-oxo-4H-pyridin-1-yl)-pentanoic acid
CID 44384819
(S)-5-((S)-1-Carbamoyl-2-phenyl-ethylamino)-3-(2-{3-[(naphthalene-2-carbonyl)-amino]-2-oxo-2H-pyridin-1-yl}-butyrylamino)-4-oxo-pentanoic acid
CID 44384857
(S)-5-(Benzyl-methyl-amino)-3-(2-{3-[(naphthalene-2-carbonyl)-amino]-2-oxo-2H-pyridin-1-yl}-butyrylamino)-4-oxo-pentanoic acid
CID 44384858
(S)-5-((R)-1-Carbamoyl-2-phenyl-ethylamino)-3-(2-{3-[(naphthalene-2-carbonyl)-amino]-2-oxo-2H-pyridin-1-yl}-butyrylamino)-4-oxo-pentanoic acid
CID 44384931

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[(2,6-dimethylbenzoyl)amino]-2-oxo-1-pyridinyl]acetyl]amino]-5-fluoro-4-oxopentanoic acid?
The IUPAC name of 3-[[2-[3-[(2,6-dimethylbenzoyl)amino]-2-oxo-1-pyridinyl]acetyl]amino]-5-fluoro-4-oxopentanoic acid (CID 143234609) is 3-[[2-[3-[(2,6-dimethylbenzoyl)amino]-2-oxo-1-pyridinyl]acetyl]amino]-5-fluoro-4-oxopentanoic acid.
What is the SMILES notation for 3-[[2-[3-[(2,6-dimethylbenzoyl)amino]-2-oxo-1-pyridinyl]acetyl]amino]-5-fluoro-4-oxopentanoic acid?
The canonical SMILES for 3-[[2-[3-[(2,6-dimethylbenzoyl)amino]-2-oxo-1-pyridinyl]acetyl]amino]-5-fluoro-4-oxopentanoic acid is Cc1cccc(C)c1C(=O)Nc1cccn(CC(=O)NC(CC(=O)O)C(=O)CF)c1=O.
What is the InChIKey of 3-[[2-[3-[(2,6-dimethylbenzoyl)amino]-2-oxo-1-pyridinyl]acetyl]amino]-5-fluoro-4-oxopentanoic acid?
The InChIKey is AIIUZWPTDUXHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O6/c1-12-5-3-6-13(2)19(12)20(30)24-14-7-4-8-25(21(14)31)11-17(27)23-15(9-18(28)29)16(26)10-22/h3-8,15H,9-11H2,1-2H3,(H,23,27)(H,24,30)(H,28,29).
What are the key properties of 3-[[2-[3-[(2,6-dimethylbenzoyl)amino]-2-oxo-1-pyridinyl]acetyl]amino]-5-fluoro-4-oxopentanoic acid?
3-[[2-[3-[(2,6-dimethylbenzoyl)amino]-2-oxo-1-pyridinyl]acetyl]amino]-5-fluoro-4-oxopentanoic acid has a molecular weight of 431.42 g/mol, XLogP of 1.22, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-[(2,6-dimethylbenzoyl)amino]-2-oxo-1-pyridinyl]acetyl]amino]-5-fluoro-4-oxopentanoic acid is sourced from PubChem (CID 143234609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).