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

C28H30BN3O6 — CID 174058628

IUPAC[1-[[5-benzyl-3-[[(4-methoxybenzoyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid
SMILESCOc1ccc(C(=O)NCC2=NOC(Cc3ccccc3)(C(=O)NC(Cc3ccccc3)B(O)O)C2)cc1
InChIInChI=1S/C28H30BN3O6/c1-37-24-14-12-22(13-15-24)26(33)30-19-23-18-28(38-32-23,17-21-10-6-3-7-11-21)27(34)31-25(29(35)36)16-20-8-4-2-5-9-20/h2-15,25,35-36H,16-19H2,1H3,(H,30,33)(H,31,34)
InChIKeyIDRLJRSMUMUWOO-UHFFFAOYSA-N
MW515.38 g/mol
LogP1.92
Rot. Bonds11

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

[1-[[5-benzyl-3-[[(4-methoxybenzoyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid (PubChem CID 174058628) has the molecular formula C28H30BN3O6 and a molecular weight of 515.38 g/mol. Its IUPAC name is [1-[[5-benzyl-3-[[(4-methoxybenzoyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[1-[[5-benzyl-3-[[(4-methoxybenzoyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid
PubChem CID174058628
Molecular FormulaC28H30BN3O6
Molecular Weight515.38 g/mol
Exact Mass515.22
IUPAC Name[1-[[5-benzyl-3-[[(4-methoxybenzoyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid
SMILESCOc1ccc(C(=O)NCC2=NOC(Cc3ccccc3)(C(=O)NC(Cc3ccccc3)B(O)O)C2)cc1
InChIInChI=1S/C28H30BN3O6/c1-37-24-14-12-22(13-15-24)26(33)30-19-23-18-28(38-32-23,17-21-10-6-3-7-11-21)27(34)31-25(29(35)36)16-20-8-4-2-5-9-20/h2-15,25,35-36H,16-19H2,1H3,(H,30,33)(H,31,34)
InChIKeyIDRLJRSMUMUWOO-UHFFFAOYSA-N
XLogP1.92
TPSA129.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.38
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-[[5-benzyl-3-[[(4-methoxybenzoyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]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

[(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid
CID 163398087
[(1R)-1-[[5-benzyl-3-(phenylmethoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid
CID 163398761
[1-[[5-benzyl-3-[[(2-phenylacetyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 174058598
[(1R)-1-[[5-benzyl-3-[(4-methoxyphenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398239
[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
[(1R)-1-[[5-benzyl-3-(naphthalen-1-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid
CID 163398658
[1-[[5-[(3-methoxyphenyl)methyl]-3-[[(2-propan-2-ylpyrazole-3-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 174060856
[(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
[1-[[5-[(3-methoxyphenyl)methyl]-3-[[(5-methyl-2-propan-2-ylpyrazole-3-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 174060687
[(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398113
[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

Frequently Asked Questions

What is the IUPAC name of [1-[[5-benzyl-3-[[(4-methoxybenzoyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid?
The IUPAC name of [1-[[5-benzyl-3-[[(4-methoxybenzoyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid (CID 174058628) is [1-[[5-benzyl-3-[[(4-methoxybenzoyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [1-[[5-benzyl-3-[[(4-methoxybenzoyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid?
The canonical SMILES for [1-[[5-benzyl-3-[[(4-methoxybenzoyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid is COc1ccc(C(=O)NCC2=NOC(Cc3ccccc3)(C(=O)NC(Cc3ccccc3)B(O)O)C2)cc1.
What is the InChIKey of [1-[[5-benzyl-3-[[(4-methoxybenzoyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid?
The InChIKey is IDRLJRSMUMUWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BN3O6/c1-37-24-14-12-22(13-15-24)26(33)30-19-23-18-28(38-32-23,17-21-10-6-3-7-11-21)27(34)31-25(29(35)36)16-20-8-4-2-5-9-20/h2-15,25,35-36H,16-19H2,1H3,(H,30,33)(H,31,34).
What are the key properties of [1-[[5-benzyl-3-[[(4-methoxybenzoyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid?
[1-[[5-benzyl-3-[[(4-methoxybenzoyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid has a molecular weight of 515.38 g/mol, XLogP of 1.92, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-benzyl-3-[[(4-methoxybenzoyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 174058628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).