3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-(4-methylphenyl)propanoic acid

C29H34N2O4 — CID 22726487

IUPAC3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-(4-methylphenyl)propanoic acid
SMILESCCCCC(C(=O)NC(CC(=O)O)c1ccc(C)cc1)n1cc(C)cc(Cc2ccccc2)c1=O
InChIInChI=1S/C29H34N2O4/c1-4-5-11-26(28(34)30-25(18-27(32)33)23-14-12-20(2)13-15-23)31-19-21(3)16-24(29(31)35)17-22-9-7-6-8-10-22/h6-10,12-16,19,25-26H,4-5,11,17-18H2,1-3H3,(H,30,34)(H,32,33)
InChIKeyJGLAPEKGWHWWRD-UHFFFAOYSA-N
MW474.60 g/mol
LogP5.12
Rot. Bonds11

About 3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-(4-methylphenyl)propanoic acid

3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-(4-methylphenyl)propanoic acid (PubChem CID 22726487) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is 3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-(4-methylphenyl)propanoic acid
PubChem CID22726487
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Name3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-(4-methylphenyl)propanoic acid
SMILESCCCCC(C(=O)NC(CC(=O)O)c1ccc(C)cc1)n1cc(C)cc(Cc2ccccc2)c1=O
InChIInChI=1S/C29H34N2O4/c1-4-5-11-26(28(34)30-25(18-27(32)33)23-14-12-20(2)13-15-23)31-19-21(3)16-24(29(31)35)17-22-9-7-6-8-10-22/h6-10,12-16,19,25-26H,4-5,11,17-18H2,1-3H3,(H,30,34)(H,32,33)
InChIKeyJGLAPEKGWHWWRD-UHFFFAOYSA-N
XLogP5.12
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-(4-methylphenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[[(2S)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]-3-[4-(4-methylphenyl)phenyl]propanoic acid
CID 10209447
(3S)-3-[[(2R)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoic acid
CID 135693174
(3S)-3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-[3-(2-methylpropyl)phenyl]propanoic acid
CID 10208015
(3R)-3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 10229700
(3S)-3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-(3-propoxyphenyl)propanoic acid
CID 69043718
N-[1-(1,3-benzodioxol-5-yl)propyl]-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanamide
CID 20720648
(3S)-3-[[(2R)-2-[3-[(2-chlorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 22770632
(3R)-3-[2-[3-[(3-chlorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 10209536
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(3-benzyl-2-oxo-1-pyridinyl)hexanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)propyl]-2-(3-benzyl-2-oxo-1-pyridinyl)hexanamide
CID 91093414
2-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]propanoic acid
CID 154429137
(3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(5-benzyl-3-methyl-6-oxopyridazin-1-yl)hexanoylamino]propanoic acid
CID 57057193
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]propanoic acid
CID 23004213

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-(4-methylphenyl)propanoic acid (CID 22726487) is 3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-(4-methylphenyl)propanoic acid is CCCCC(C(=O)NC(CC(=O)O)c1ccc(C)cc1)n1cc(C)cc(Cc2ccccc2)c1=O.
What is the InChIKey of 3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is JGLAPEKGWHWWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-4-5-11-26(28(34)30-25(18-27(32)33)23-14-12-20(2)13-15-23)31-19-21(3)16-24(29(31)35)17-22-9-7-6-8-10-22/h6-10,12-16,19,25-26H,4-5,11,17-18H2,1-3H3,(H,30,34)(H,32,33).
What are the key properties of 3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-(4-methylphenyl)propanoic acid?
3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 474.60 g/mol, XLogP of 5.12, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 22726487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).