3-[6-(2,6-dimethylphenyl)pyrazin-2-yl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid

C27H32N4O4 — CID 176789095

IUPAC3-[6-(2,6-dimethylphenyl)pyrazin-2-yl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
SMILESCc1ccn(C(CC(C)C)C(=O)NC(CC(=O)O)c2cncc(-c3c(C)cccc3C)n2)c(=O)c1
InChIInChI=1S/C27H32N4O4/c1-16(2)11-23(31-10-9-17(3)12-24(31)32)27(35)30-20(13-25(33)34)21-14-28-15-22(29-21)26-18(4)7-6-8-19(26)5/h6-10,12,14-16,20,23H,11,13H2,1-5H3,(H,30,35)(H,33,34)
InChIKeyTWWGNBJCLXAZFU-UHFFFAOYSA-N
MW476.58 g/mol
LogP4.15
Rot. Bonds9

About 3-[6-(2,6-dimethylphenyl)pyrazin-2-yl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid

3-[6-(2,6-dimethylphenyl)pyrazin-2-yl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid (PubChem CID 176789095) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is 3-[6-(2,6-dimethylphenyl)pyrazin-2-yl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[6-(2,6-dimethylphenyl)pyrazin-2-yl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
PubChem CID176789095
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name3-[6-(2,6-dimethylphenyl)pyrazin-2-yl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
SMILESCc1ccn(C(CC(C)C)C(=O)NC(CC(=O)O)c2cncc(-c3c(C)cccc3C)n2)c(=O)c1
InChIInChI=1S/C27H32N4O4/c1-16(2)11-23(31-10-9-17(3)12-24(31)32)27(35)30-20(13-25(33)34)21-14-28-15-22(29-21)26-18(4)7-6-8-19(26)5/h6-10,12,14-16,20,23H,11,13H2,1-5H3,(H,30,35)(H,33,34)
InChIKeyTWWGNBJCLXAZFU-UHFFFAOYSA-N
XLogP4.15
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[6-(2,6-dimethylphenyl)pyrazin-2-yl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid with MolForge

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Related Compounds

(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 146189238
(3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 139579716
(3R)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 176789709
(3R)-3-[5-(2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 176789229
lithium;(3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;ethyl (3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;hydroxide
CID 158801830
(3S)-3-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 146186675
ethyl 3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate
CID 139580197
(3R)-3-[6-(2,6-dimethylphenyl)-1H-benzimidazol-4-yl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 176789987
(2S)-N-[(1S)-1-[5-(2-methoxy-6-methylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide
CID 159826304
(3R)-3-[2-(2,6-dimethylphenyl)-5-fluoropyrimidin-4-yl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 176788830
(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[3-methyl-2-(4-methyl-2-oxo-1-pyridinyl)butanoyl]amino]propanoic acid
CID 146186699
methyl (3S)-3-amino-3-[5-(3,5-dimethyl-4-pyridinyl)-3-pyridinyl]propanoate;methyl (3S)-3-[5-(3,5-dimethyl-4-pyridinyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoic acid
CID 159749795

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2,6-dimethylphenyl)pyrazin-2-yl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
The IUPAC name of 3-[6-(2,6-dimethylphenyl)pyrazin-2-yl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid (CID 176789095) is 3-[6-(2,6-dimethylphenyl)pyrazin-2-yl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[6-(2,6-dimethylphenyl)pyrazin-2-yl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
The canonical SMILES for 3-[6-(2,6-dimethylphenyl)pyrazin-2-yl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid is Cc1ccn(C(CC(C)C)C(=O)NC(CC(=O)O)c2cncc(-c3c(C)cccc3C)n2)c(=O)c1.
What is the InChIKey of 3-[6-(2,6-dimethylphenyl)pyrazin-2-yl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
The InChIKey is TWWGNBJCLXAZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-16(2)11-23(31-10-9-17(3)12-24(31)32)27(35)30-20(13-25(33)34)21-14-28-15-22(29-21)26-18(4)7-6-8-19(26)5/h6-10,12,14-16,20,23H,11,13H2,1-5H3,(H,30,35)(H,33,34).
What are the key properties of 3-[6-(2,6-dimethylphenyl)pyrazin-2-yl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
3-[6-(2,6-dimethylphenyl)pyrazin-2-yl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid has a molecular weight of 476.58 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2,6-dimethylphenyl)pyrazin-2-yl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 176789095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).