2-[[4-hydroxy-6-oxo-1-[[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid

C23H24N4O6 — CID 118177558

About 2-[[4-hydroxy-6-oxo-1-[[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid

2-[[4-hydroxy-6-oxo-1-[[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (PubChem CID 118177558) has the molecular formula C23H24N4O6 and a molecular weight of 452.47 g/mol. Its IUPAC name is 2-[[4-hydroxy-6-oxo-1-[[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-hydroxy-6-oxo-1-[[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
• PubChem CID: 118177558
• Molecular Formula: C23H24N4O6
• Molecular Weight: 452.47 g/mol
• Exact Mass: 452.17
• IUPAC Name: 2-[[4-hydroxy-6-oxo-1-[[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(C(=O)NCCc3ccccn3)cc2)C1=O
• InChI: InChI=1S/C23H24N4O6/c28-18-9-12-27(23(33)20(18)22(32)26-13-19(29)30)14-15-4-6-16(7-5-15)21(31)25-11-8-17-3-1-2-10-24-17/h1-7,10,28H,8-9,11-14H2,(H,25,31)(H,26,32)(H,29,30)
• InChIKey: UBKHQXXHZYVZTG-UHFFFAOYSA-N
• XLogP: 0.80
• TPSA: 148.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.47
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-6-oxo-1-[[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[4-hydroxy-6-oxo-1-[[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (CID 118177558) is 2-[[4-hydroxy-6-oxo-1-[[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-hydroxy-6-oxo-1-[[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[4-hydroxy-6-oxo-1-[[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(C(=O)NCCc3ccccn3)cc2)C1=O.

What is the InChIKey of 2-[[4-hydroxy-6-oxo-1-[[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?

The InChIKey is UBKHQXXHZYVZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O6/c28-18-9-12-27(23(33)20(18)22(32)26-13-19(29)30)14-15-4-6-16(7-5-15)21(31)25-11-8-17-3-1-2-10-24-17/h1-7,10,28H,8-9,11-14H2,(H,25,31)(H,26,32)(H,29,30).

What are the key properties of 2-[[4-hydroxy-6-oxo-1-[[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?

2-[[4-hydroxy-6-oxo-1-[[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid has a molecular weight of 452.47 g/mol, XLogP of 0.80, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-hydroxy-6-oxo-1-[[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 118177558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).