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

C30H29BN2O5 — CID 163398658

IUPAC[(1R)-1-[[5-benzyl-3-(naphthalen-1-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid
SMILESO=C(N[C@@H](Cc1ccccc1)B(O)O)C1(Cc2ccccc2)CC(COc2cccc3ccccc23)=NO1
InChIInChI=1S/C30H29BN2O5/c34-29(32-28(31(35)36)18-22-10-3-1-4-11-22)30(19-23-12-5-2-6-13-23)20-25(33-38-30)21-37-27-17-9-15-24-14-7-8-16-26(24)27/h1-17,28,35-36H,18-21H2,(H,32,34)/t28-,30?/m0/s1
InChIKeyKZMYXVVWWTYZED-MBCWZBCWSA-N
MW508.38 g/mol
LogP3.72
Rot. Bonds10

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

[(1R)-1-[[5-benzyl-3-(naphthalen-1-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid (PubChem CID 163398658) has the molecular formula C30H29BN2O5 and a molecular weight of 508.38 g/mol. Its IUPAC name is [(1R)-1-[[5-benzyl-3-(naphthalen-1-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[5-benzyl-3-(naphthalen-1-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid
PubChem CID163398658
Molecular FormulaC30H29BN2O5
Molecular Weight508.38 g/mol
Exact Mass508.22
IUPAC Name[(1R)-1-[[5-benzyl-3-(naphthalen-1-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid
SMILESO=C(N[C@@H](Cc1ccccc1)B(O)O)C1(Cc2ccccc2)CC(COc2cccc3ccccc23)=NO1
InChIInChI=1S/C30H29BN2O5/c34-29(32-28(31(35)36)18-22-10-3-1-4-11-22)30(19-23-12-5-2-6-13-23)20-25(33-38-30)21-37-27-17-9-15-24-14-7-8-16-26(24)27/h1-17,28,35-36H,18-21H2,(H,32,34)/t28-,30?/m0/s1
InChIKeyKZMYXVVWWTYZED-MBCWZBCWSA-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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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[5-benzyl-3-(naphthalen-1-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid?
The IUPAC name of [(1R)-1-[[5-benzyl-3-(naphthalen-1-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid (CID 163398658) is [(1R)-1-[[5-benzyl-3-(naphthalen-1-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[5-benzyl-3-(naphthalen-1-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[5-benzyl-3-(naphthalen-1-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid is O=C(N[C@@H](Cc1ccccc1)B(O)O)C1(Cc2ccccc2)CC(COc2cccc3ccccc23)=NO1.
What is the InChIKey of [(1R)-1-[[5-benzyl-3-(naphthalen-1-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid?
The InChIKey is KZMYXVVWWTYZED-MBCWZBCWSA-N. The full InChI is InChI=1S/C30H29BN2O5/c34-29(32-28(31(35)36)18-22-10-3-1-4-11-22)30(19-23-12-5-2-6-13-23)20-25(33-38-30)21-37-27-17-9-15-24-14-7-8-16-26(24)27/h1-17,28,35-36H,18-21H2,(H,32,34)/t28-,30?/m0/s1.
What are the key properties of [(1R)-1-[[5-benzyl-3-(naphthalen-1-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid?
[(1R)-1-[[5-benzyl-3-(naphthalen-1-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 [(1R)-1-[[5-benzyl-3-(naphthalen-1-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 163398658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).