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

C25H32BN3O5 — CID 174058598

IUPAC[1-[[5-benzyl-3-[[(2-phenylacetyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)CC(NC(=O)C1(Cc2ccccc2)CC(CNC(=O)Cc2ccccc2)=NO1)B(O)O
InChIInChI=1S/C25H32BN3O5/c1-18(2)13-22(26(32)33)28-24(31)25(15-20-11-7-4-8-12-20)16-21(29-34-25)17-27-23(30)14-19-9-5-3-6-10-19/h3-12,18,22,32-33H,13-17H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyAYAIGFDWFKLGOY-UHFFFAOYSA-N
MW465.36 g/mol
LogP1.65
Rot. Bonds11

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

[1-[[5-benzyl-3-[[(2-phenylacetyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid (PubChem CID 174058598) has the molecular formula C25H32BN3O5 and a molecular weight of 465.36 g/mol. Its IUPAC name is [1-[[5-benzyl-3-[[(2-phenylacetyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[1-[[5-benzyl-3-[[(2-phenylacetyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
PubChem CID174058598
Molecular FormulaC25H32BN3O5
Molecular Weight465.36 g/mol
Exact Mass465.24
IUPAC Name[1-[[5-benzyl-3-[[(2-phenylacetyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)CC(NC(=O)C1(Cc2ccccc2)CC(CNC(=O)Cc2ccccc2)=NO1)B(O)O
InChIInChI=1S/C25H32BN3O5/c1-18(2)13-22(26(32)33)28-24(31)25(15-20-11-7-4-8-12-20)16-21(29-34-25)17-27-23(30)14-19-9-5-3-6-10-19/h3-12,18,22,32-33H,13-17H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyAYAIGFDWFKLGOY-UHFFFAOYSA-N
XLogP1.65
TPSA120.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.36
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[[5-benzyl-3-[[(2-phenylacetyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[[5-benzyl-3-[(quinoxaline-2-carbonylamino)methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 174058384
[(1R)-1-[[5-benzyl-3-[[(2-methyl-1,3-oxazole-4-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398440
[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
[(1R)-1-[[5-benzyl-3-[2-(isoquinoline-1-carbonylamino)ethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398635
[1-[[5-benzyl-3-[[(4-chloro-3-methyl-1-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 174060800
[(1R)-1-[[(5S)-5-benzyl-3-phenyl-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398497
[(1R)-1-[[3-[(isoquinoline-1-carbonylamino)methyl]-5-(2-phenylethyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398858
[(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
[(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
[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
[(1R)-1-[[5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398061
[(1R)-1-[[5-benzyl-3-[(4-methoxyphenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398239

Frequently Asked Questions

What is the IUPAC name of [1-[[5-benzyl-3-[[(2-phenylacetyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [1-[[5-benzyl-3-[[(2-phenylacetyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid (CID 174058598) is [1-[[5-benzyl-3-[[(2-phenylacetyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [1-[[5-benzyl-3-[[(2-phenylacetyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [1-[[5-benzyl-3-[[(2-phenylacetyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid is CC(C)CC(NC(=O)C1(Cc2ccccc2)CC(CNC(=O)Cc2ccccc2)=NO1)B(O)O.
What is the InChIKey of [1-[[5-benzyl-3-[[(2-phenylacetyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is AYAIGFDWFKLGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BN3O5/c1-18(2)13-22(26(32)33)28-24(31)25(15-20-11-7-4-8-12-20)16-21(29-34-25)17-27-23(30)14-19-9-5-3-6-10-19/h3-12,18,22,32-33H,13-17H2,1-2H3,(H,27,30)(H,28,31).
What are the key properties of [1-[[5-benzyl-3-[[(2-phenylacetyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?
[1-[[5-benzyl-3-[[(2-phenylacetyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 465.36 g/mol, XLogP of 1.65, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-benzyl-3-[[(2-phenylacetyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 174058598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).