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

C26H32BN5O5 — CID 163398731

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

[(1R)-1-[[5-benzyl-3-[[(2-methylimidazo[1,2-a]pyridine-8-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid (PubChem CID 163398731) has the molecular formula C26H32BN5O5 and a molecular weight of 505.38 g/mol. Its IUPAC name is [(1R)-1-[[5-benzyl-3-[[(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: [(1R)-1-[[5-benzyl-3-[[(2-methylimidazo[1,2-a]pyridine-8-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
• PubChem CID: 163398731
• Molecular Formula: C26H32BN5O5
• Molecular Weight: 505.38 g/mol
• Exact Mass: 505.25
• IUPAC Name: [(1R)-1-[[5-benzyl-3-[[(2-methylimidazo[1,2-a]pyridine-8-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
• SMILES: Cc1cn2cccc(C(=O)NCC3=NOC(Cc4ccccc4)(C(=O)N[C@@H](CC(C)C)B(O)O)C3)c2n1
• InChI: InChI=1S/C26H32BN5O5/c1-17(2)12-22(27(35)36)30-25(34)26(13-19-8-5-4-6-9-19)14-20(31-37-26)15-28-24(33)21-10-7-11-32-16-18(3)29-23(21)32/h4-11,16-17,22,35-36H,12-15H2,1-3H3,(H,28,33)(H,30,34)/t22-,26?/m0/s1
• InChIKey: NYNLYSYPPUDDDY-CHQVSRGASA-N
• XLogP: 1.67
• TPSA: 137.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.38
LogP ≤ 5	1.67
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 [(1R)-1-[[5-benzyl-3-[[(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 [(1R)-1-[[5-benzyl-3-[[(2-methylimidazo[1,2-a]pyridine-8-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid (CID 163398731) is [(1R)-1-[[5-benzyl-3-[[(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 [(1R)-1-[[5-benzyl-3-[[(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 [(1R)-1-[[5-benzyl-3-[[(2-methylimidazo[1,2-a]pyridine-8-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid is Cc1cn2cccc(C(=O)NCC3=NOC(Cc4ccccc4)(C(=O)N[C@@H](CC(C)C)B(O)O)C3)c2n1.

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

The InChIKey is NYNLYSYPPUDDDY-CHQVSRGASA-N. The full InChI is InChI=1S/C26H32BN5O5/c1-17(2)12-22(27(35)36)30-25(34)26(13-19-8-5-4-6-9-19)14-20(31-37-26)15-28-24(33)21-10-7-11-32-16-18(3)29-23(21)32/h4-11,16-17,22,35-36H,12-15H2,1-3H3,(H,28,33)(H,30,34)/t22-,26?/m0/s1.

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

[(1R)-1-[[5-benzyl-3-[[(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 505.38 g/mol, XLogP of 1.67, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[5-benzyl-3-[[(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 163398731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).