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

C28H36BN5O5 — CID 163398123

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

[(1R)-1-[[5-benzyl-3-[[(1-propan-2-ylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid (PubChem CID 163398123) has the molecular formula C28H36BN5O5 and a molecular weight of 533.44 g/mol. Its IUPAC name is [(1R)-1-[[5-benzyl-3-[[(1-propan-2-ylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-1-[[5-benzyl-3-[[(1-propan-2-ylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
• PubChem CID: 163398123
• Molecular Formula: C28H36BN5O5
• Molecular Weight: 533.44 g/mol
• Exact Mass: 533.28
• IUPAC Name: [(1R)-1-[[5-benzyl-3-[[(1-propan-2-ylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
• SMILES: CC(C)C[C@H](NC(=O)C1(Cc2ccccc2)CC(CNC(=O)c2cnc3c(ccn3C(C)C)c2)=NO1)B(O)O
• InChI: InChI=1S/C28H36BN5O5/c1-18(2)12-24(29(37)38)32-27(36)28(14-20-8-6-5-7-9-20)15-23(33-39-28)17-31-26(35)22-13-21-10-11-34(19(3)4)25(21)30-16-22/h5-11,13,16,18-19,24,37-38H,12,14-15,17H2,1-4H3,(H,31,35)(H,32,36)/t24-,28?/m0/s1
• InChIKey: UCLPBAJMYMVNQQ-ZZDYIDRTSA-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 [(1R)-1-[[5-benzyl-3-[[(1-propan-2-ylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?

The IUPAC name of [(1R)-1-[[5-benzyl-3-[[(1-propan-2-ylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid (CID 163398123) is [(1R)-1-[[5-benzyl-3-[[(1-propan-2-ylpyrrolo[2,3-b]pyridine-5-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-[[(1-propan-2-ylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?

The canonical SMILES for [(1R)-1-[[5-benzyl-3-[[(1-propan-2-ylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)C1(Cc2ccccc2)CC(CNC(=O)c2cnc3c(ccn3C(C)C)c2)=NO1)B(O)O.

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

The InChIKey is UCLPBAJMYMVNQQ-ZZDYIDRTSA-N. The full InChI is InChI=1S/C28H36BN5O5/c1-18(2)12-24(29(37)38)32-27(36)28(14-20-8-6-5-7-9-20)15-23(33-39-28)17-31-26(35)22-13-21-10-11-34(19(3)4)25(21)30-16-22/h5-11,13,16,18-19,24,37-38H,12,14-15,17H2,1-4H3,(H,31,35)(H,32,36)/t24-,28?/m0/s1.

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

[(1R)-1-[[5-benzyl-3-[[(1-propan-2-ylpyrrolo[2,3-b]pyridine-5-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 [(1R)-1-[[5-benzyl-3-[[(1-propan-2-ylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 163398123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).