5-[(4-cyanobenzoyl)amino]-2-methyl-6-(4-methylphenyl)-4-oxohexanoic acid

C22H22N2O4 — CID 70520021

IUPAC5-[(4-cyanobenzoyl)amino]-2-methyl-6-(4-methylphenyl)-4-oxohexanoic acid
SMILESCc1ccc(CC(NC(=O)c2ccc(C#N)cc2)C(=O)CC(C)C(=O)O)cc1
InChIInChI=1S/C22H22N2O4/c1-14-3-5-16(6-4-14)12-19(20(25)11-15(2)22(27)28)24-21(26)18-9-7-17(13-23)8-10-18/h3-10,15,19H,11-12H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyOOOSACHNYAANGS-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.89
Rot. Bonds8

About 5-[(4-cyanobenzoyl)amino]-2-methyl-6-(4-methylphenyl)-4-oxohexanoic acid

5-[(4-cyanobenzoyl)amino]-2-methyl-6-(4-methylphenyl)-4-oxohexanoic acid (PubChem CID 70520021) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 5-[(4-cyanobenzoyl)amino]-2-methyl-6-(4-methylphenyl)-4-oxohexanoic acid.

Molecular Properties

Compound Name5-[(4-cyanobenzoyl)amino]-2-methyl-6-(4-methylphenyl)-4-oxohexanoic acid
PubChem CID70520021
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name5-[(4-cyanobenzoyl)amino]-2-methyl-6-(4-methylphenyl)-4-oxohexanoic acid
SMILESCc1ccc(CC(NC(=O)c2ccc(C#N)cc2)C(=O)CC(C)C(=O)O)cc1
InChIInChI=1S/C22H22N2O4/c1-14-3-5-16(6-4-14)12-19(20(25)11-15(2)22(27)28)24-21(26)18-9-7-17(13-23)8-10-18/h3-10,15,19H,11-12H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyOOOSACHNYAANGS-UHFFFAOYSA-N
XLogP2.89
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 132893045
4-cyano-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]benzamide
CID 101492596
(2R)-2-[(4-cyanobenzoyl)amino]-4-hydroxybutanoic acid
CID 114004976
(2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 54392610
2-[(4-cyanobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780601
2-[[4-[[N-[(4-cyanophenyl)methyl]-4-fluoroanilino]methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 53491944
(2S)-2-anilino-3-(4-cyanophenyl)propanoic acid
CID 164898714
N-[1-(4-cyanophenyl)-2-phenylethyl]benzamide
CID 164679164
N-(1-bromopropan-2-yl)-4-cyanobenzamide
CID 114310444
[4-[(2S)-2-[(4-cyanobenzoyl)amino]-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
CID 24768183
[1-amino-3-(4-cyanophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid
CID 139301066
[(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl]carbamic acid
CID 146559463

Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyanobenzoyl)amino]-2-methyl-6-(4-methylphenyl)-4-oxohexanoic acid?
The IUPAC name of 5-[(4-cyanobenzoyl)amino]-2-methyl-6-(4-methylphenyl)-4-oxohexanoic acid (CID 70520021) is 5-[(4-cyanobenzoyl)amino]-2-methyl-6-(4-methylphenyl)-4-oxohexanoic acid.
What is the SMILES notation for 5-[(4-cyanobenzoyl)amino]-2-methyl-6-(4-methylphenyl)-4-oxohexanoic acid?
The canonical SMILES for 5-[(4-cyanobenzoyl)amino]-2-methyl-6-(4-methylphenyl)-4-oxohexanoic acid is Cc1ccc(CC(NC(=O)c2ccc(C#N)cc2)C(=O)CC(C)C(=O)O)cc1.
What is the InChIKey of 5-[(4-cyanobenzoyl)amino]-2-methyl-6-(4-methylphenyl)-4-oxohexanoic acid?
The InChIKey is OOOSACHNYAANGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-14-3-5-16(6-4-14)12-19(20(25)11-15(2)22(27)28)24-21(26)18-9-7-17(13-23)8-10-18/h3-10,15,19H,11-12H2,1-2H3,(H,24,26)(H,27,28).
What are the key properties of 5-[(4-cyanobenzoyl)amino]-2-methyl-6-(4-methylphenyl)-4-oxohexanoic acid?
5-[(4-cyanobenzoyl)amino]-2-methyl-6-(4-methylphenyl)-4-oxohexanoic acid has a molecular weight of 378.43 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyanobenzoyl)amino]-2-methyl-6-(4-methylphenyl)-4-oxohexanoic acid is sourced from PubChem (CID 70520021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).