[1-[[5-benzyl-3-[[(1-propan-2-ylpyrrolo[2,3-b]pyridine-4-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid

C28H36BN5O5 — CID 174220827

About [1-[[5-benzyl-3-[[(1-propan-2-ylpyrrolo[2,3-b]pyridine-4-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid

[1-[[5-benzyl-3-[[(1-propan-2-ylpyrrolo[2,3-b]pyridine-4-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid (PubChem CID 174220827) has the molecular formula C28H36BN5O5 and a molecular weight of 533.44 g/mol. Its IUPAC name is [1-[[5-benzyl-3-[[(1-propan-2-ylpyrrolo[2,3-b]pyridine-4-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

• Compound Name: [1-[[5-benzyl-3-[[(1-propan-2-ylpyrrolo[2,3-b]pyridine-4-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
• PubChem CID: 174220827
• Molecular Formula: C28H36BN5O5
• Molecular Weight: 533.44 g/mol
• Exact Mass: 533.28
• IUPAC Name: [1-[[5-benzyl-3-[[(1-propan-2-ylpyrrolo[2,3-b]pyridine-4-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
• SMILES: CC(C)CC(NC(=O)C1(Cc2ccccc2)CC(CNC(=O)c2ccnc3c2ccn3C(C)C)=NO1)B(O)O
• InChI: InChI=1S/C28H36BN5O5/c1-18(2)14-24(29(37)38)32-27(36)28(15-20-8-6-5-7-9-20)16-21(33-39-28)17-31-26(35)23-10-12-30-25-22(23)11-13-34(25)19(3)4/h5-13,18-19,24,37-38H,14-17H2,1-4H3,(H,31,35)(H,32,36)
• InChIKey: NSSFXJJATNTQRR-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 138.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.44
LogP ≤ 5	2.65
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-[[(1-propan-2-ylpyrrolo[2,3-b]pyridine-4-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?

The IUPAC name of [1-[[5-benzyl-3-[[(1-propan-2-ylpyrrolo[2,3-b]pyridine-4-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid (CID 174220827) is [1-[[5-benzyl-3-[[(1-propan-2-ylpyrrolo[2,3-b]pyridine-4-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid.

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

The canonical SMILES for [1-[[5-benzyl-3-[[(1-propan-2-ylpyrrolo[2,3-b]pyridine-4-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid is CC(C)CC(NC(=O)C1(Cc2ccccc2)CC(CNC(=O)c2ccnc3c2ccn3C(C)C)=NO1)B(O)O.

What is the InChIKey of [1-[[5-benzyl-3-[[(1-propan-2-ylpyrrolo[2,3-b]pyridine-4-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?

The InChIKey is NSSFXJJATNTQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36BN5O5/c1-18(2)14-24(29(37)38)32-27(36)28(15-20-8-6-5-7-9-20)16-21(33-39-28)17-31-26(35)23-10-12-30-25-22(23)11-13-34(25)19(3)4/h5-13,18-19,24,37-38H,14-17H2,1-4H3,(H,31,35)(H,32,36).

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

[1-[[5-benzyl-3-[[(1-propan-2-ylpyrrolo[2,3-b]pyridine-4-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 533.44 g/mol, XLogP of 2.65, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[5-benzyl-3-[[(1-propan-2-ylpyrrolo[2,3-b]pyridine-4-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 174220827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).