[1-[[5-benzyl-3-[[(3-chloro-2-methylimidazo[1,2-a]pyridine-8-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid

C26H31BClN5O5 — CID 174058176

About [1-[[5-benzyl-3-[[(3-chloro-2-methylimidazo[1,2-a]pyridine-8-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid

[1-[[5-benzyl-3-[[(3-chloro-2-methylimidazo[1,2-a]pyridine-8-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid (PubChem CID 174058176) has the molecular formula C26H31BClN5O5 and a molecular weight of 539.83 g/mol. Its IUPAC name is [1-[[5-benzyl-3-[[(3-chloro-2-methylimidazo[1,2-a]pyridine-8-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

• Compound Name: [1-[[5-benzyl-3-[[(3-chloro-2-methylimidazo[1,2-a]pyridine-8-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
• PubChem CID: 174058176
• Molecular Formula: C26H31BClN5O5
• Molecular Weight: 539.83 g/mol
• Exact Mass: 539.21
• IUPAC Name: [1-[[5-benzyl-3-[[(3-chloro-2-methylimidazo[1,2-a]pyridine-8-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
• SMILES: Cc1nc2c(C(=O)NCC3=NOC(Cc4ccccc4)(C(=O)NC(CC(C)C)B(O)O)C3)cccn2c1Cl
• InChI: InChI=1S/C26H31BClN5O5/c1-16(2)12-21(27(36)37)31-25(35)26(13-18-8-5-4-6-9-18)14-19(32-38-26)15-29-24(34)20-10-7-11-33-22(28)17(3)30-23(20)33/h4-11,16,21,36-37H,12-15H2,1-3H3,(H,29,34)(H,31,35)
• InChIKey: KWPDIEQQPCYKAA-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 137.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.83
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[5-benzyl-3-[[(3-chloro-2-methylimidazo[1,2-a]pyridine-8-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?

The IUPAC name of [1-[[5-benzyl-3-[[(3-chloro-2-methylimidazo[1,2-a]pyridine-8-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid (CID 174058176) is [1-[[5-benzyl-3-[[(3-chloro-2-methylimidazo[1,2-a]pyridine-8-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid.

What is the SMILES notation for [1-[[5-benzyl-3-[[(3-chloro-2-methylimidazo[1,2-a]pyridine-8-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?

The canonical SMILES for [1-[[5-benzyl-3-[[(3-chloro-2-methylimidazo[1,2-a]pyridine-8-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid is Cc1nc2c(C(=O)NCC3=NOC(Cc4ccccc4)(C(=O)NC(CC(C)C)B(O)O)C3)cccn2c1Cl.

What is the InChIKey of [1-[[5-benzyl-3-[[(3-chloro-2-methylimidazo[1,2-a]pyridine-8-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?

The InChIKey is KWPDIEQQPCYKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BClN5O5/c1-16(2)12-21(27(36)37)31-25(35)26(13-18-8-5-4-6-9-18)14-19(32-38-26)15-29-24(34)20-10-7-11-33-22(28)17(3)30-23(20)33/h4-11,16,21,36-37H,12-15H2,1-3H3,(H,29,34)(H,31,35).

What are the key properties of [1-[[5-benzyl-3-[[(3-chloro-2-methylimidazo[1,2-a]pyridine-8-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?

[1-[[5-benzyl-3-[[(3-chloro-2-methylimidazo[1,2-a]pyridine-8-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 539.83 g/mol, XLogP of 2.33, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[5-benzyl-3-[[(3-chloro-2-methylimidazo[1,2-a]pyridine-8-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 174058176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).