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

C30H29BN2O5 — CID 174058331

IUPAC[1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid
SMILESO=C(NC(Cc1ccccc1)B(O)O)C1(Cc2ccccc2)CC(COc2ccc3ccccc3c2)=NO1
InChIInChI=1S/C30H29BN2O5/c34-29(32-28(31(35)36)17-22-9-3-1-4-10-22)30(19-23-11-5-2-6-12-23)20-26(33-38-30)21-37-27-16-15-24-13-7-8-14-25(24)18-27/h1-16,18,28,35-36H,17,19-21H2,(H,32,34)
InChIKeyFXIWOGLLXSCYSB-UHFFFAOYSA-N
MW508.38 g/mol
LogP3.72
Rot. Bonds10

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

[1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid (PubChem CID 174058331) has the molecular formula C30H29BN2O5 and a molecular weight of 508.38 g/mol. Its IUPAC name is [1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid
PubChem CID174058331
Molecular FormulaC30H29BN2O5
Molecular Weight508.38 g/mol
Exact Mass508.22
IUPAC Name[1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid
SMILESO=C(NC(Cc1ccccc1)B(O)O)C1(Cc2ccccc2)CC(COc2ccc3ccccc3c2)=NO1
InChIInChI=1S/C30H29BN2O5/c34-29(32-28(31(35)36)17-22-9-3-1-4-10-22)30(19-23-11-5-2-6-12-23)20-26(33-38-30)21-37-27-16-15-24-13-7-8-14-25(24)18-27/h1-16,18,28,35-36H,17,19-21H2,(H,32,34)
InChIKeyFXIWOGLLXSCYSB-UHFFFAOYSA-N
XLogP3.72
TPSA100.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.38
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398113
[(1R)-1-[[5-benzyl-3-(naphthalen-1-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid
CID 163398658
[(1R)-1-[[5-benzyl-3-(phenylmethoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid
CID 163398761
[(1R)-1-[[5-benzyl-3-[(4-methoxyphenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398239
5-benzyl-3-(naphthalen-2-yloxymethyl)-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4H-1,2-oxazole-5-carboxamide
CID 170550324
5-benzyl-3-(phenoxymethyl)-4H-1,2-oxazole-5-carboxylic acid
CID 163398280
[1-[[5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 174058299
CID 172783264
CID 172783264
[(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-[[(2-phenylacetyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 174058598
[(1R)-1-[[(5S)-5-benzyl-3-phenyl-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398497

Frequently Asked Questions

What is the IUPAC name of [1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid?
The IUPAC name of [1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid (CID 174058331) is [1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid?
The canonical SMILES for [1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid is O=C(NC(Cc1ccccc1)B(O)O)C1(Cc2ccccc2)CC(COc2ccc3ccccc3c2)=NO1.
What is the InChIKey of [1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid?
The InChIKey is FXIWOGLLXSCYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BN2O5/c34-29(32-28(31(35)36)17-22-9-3-1-4-10-22)30(19-23-11-5-2-6-12-23)20-26(33-38-30)21-37-27-16-15-24-13-7-8-14-25(24)18-27/h1-16,18,28,35-36H,17,19-21H2,(H,32,34).
What are the key properties of [1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid?
[1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid has a molecular weight of 508.38 g/mol, XLogP of 3.72, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 174058331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).