4-[5-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]butanoic acid

C26H24N4O4 — CID 172991523

About 4-[5-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]butanoic acid

4-[5-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]butanoic acid (PubChem CID 172991523) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is 4-[5-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]butanoic acid.

Molecular Properties

• Compound Name: 4-[5-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]butanoic acid
• PubChem CID: 172991523
• Molecular Formula: C26H24N4O4
• Molecular Weight: 456.50 g/mol
• Exact Mass: 456.18
• IUPAC Name: 4-[5-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]butanoic acid
• SMILES: C[C@H](O)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(CCCC(=O)O)nc3)cc2)on1
• InChI: InChI=1S/C26H24N4O4/c1-18(31)26-27-13-14-30(26)17-23-15-24(34-29-23)21-10-7-19(8-11-21)5-6-20-9-12-22(28-16-20)3-2-4-25(32)33/h7-16,18,31H,2-4,17H2,1H3,(H,32,33)/t18-/m0/s1
• InChIKey: WJAZFKODVWRLMI-SFHVURJKSA-N
• XLogP: 3.84
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.50
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]butanoic acid?

The IUPAC name of 4-[5-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]butanoic acid (CID 172991523) is 4-[5-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]butanoic acid.

What is the SMILES notation for 4-[5-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]butanoic acid?

The canonical SMILES for 4-[5-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]butanoic acid is C[C@H](O)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(CCCC(=O)O)nc3)cc2)on1.

What is the InChIKey of 4-[5-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]butanoic acid?

The InChIKey is WJAZFKODVWRLMI-SFHVURJKSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-18(31)26-27-13-14-30(26)17-23-15-24(34-29-23)21-10-7-19(8-11-21)5-6-20-9-12-22(28-16-20)3-2-4-25(32)33/h7-16,18,31H,2-4,17H2,1H3,(H,32,33)/t18-/m0/s1.

What are the key properties of 4-[5-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]butanoic acid?

4-[5-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]butanoic acid has a molecular weight of 456.50 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]butanoic acid is sourced from PubChem (CID 172991523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).