[1-[[3-(3-methoxyphenyl)-3-(pyridine-3-carbonylamino)propanoyl]amino]-2-phenylethyl]boronic acid

C24H26BN3O5 — CID 75307528

IUPAC[1-[[3-(3-methoxyphenyl)-3-(pyridine-3-carbonylamino)propanoyl]amino]-2-phenylethyl]boronic acid
SMILESCOc1cccc(C(CC(=O)NC(Cc2ccccc2)B(O)O)NC(=O)c2cccnc2)c1
InChIInChI=1S/C24H26BN3O5/c1-33-20-11-5-9-18(14-20)21(27-24(30)19-10-6-12-26-16-19)15-23(29)28-22(25(31)32)13-17-7-3-2-4-8-17/h2-12,14,16,21-22,31-32H,13,15H2,1H3,(H,27,30)(H,28,29)
InChIKeyXYYWCQWGQWQING-UHFFFAOYSA-N
MW447.30 g/mol
LogP1.69
Rot. Bonds10

About [1-[[3-(3-methoxyphenyl)-3-(pyridine-3-carbonylamino)propanoyl]amino]-2-phenylethyl]boronic acid

[1-[[3-(3-methoxyphenyl)-3-(pyridine-3-carbonylamino)propanoyl]amino]-2-phenylethyl]boronic acid (PubChem CID 75307528) has the molecular formula C24H26BN3O5 and a molecular weight of 447.30 g/mol. Its IUPAC name is [1-[[3-(3-methoxyphenyl)-3-(pyridine-3-carbonylamino)propanoyl]amino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[1-[[3-(3-methoxyphenyl)-3-(pyridine-3-carbonylamino)propanoyl]amino]-2-phenylethyl]boronic acid
PubChem CID75307528
Molecular FormulaC24H26BN3O5
Molecular Weight447.30 g/mol
Exact Mass447.20
IUPAC Name[1-[[3-(3-methoxyphenyl)-3-(pyridine-3-carbonylamino)propanoyl]amino]-2-phenylethyl]boronic acid
SMILESCOc1cccc(C(CC(=O)NC(Cc2ccccc2)B(O)O)NC(=O)c2cccnc2)c1
InChIInChI=1S/C24H26BN3O5/c1-33-20-11-5-9-18(14-20)21(27-24(30)19-10-6-12-26-16-19)15-23(29)28-22(25(31)32)13-17-7-3-2-4-8-17/h2-12,14,16,21-22,31-32H,13,15H2,1H3,(H,27,30)(H,28,29)
InChIKeyXYYWCQWGQWQING-UHFFFAOYSA-N
XLogP1.69
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.30
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[[3-(3-methoxyphenyl)-3-(pyridine-3-carbonylamino)propanoyl]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

[2-(4-fluorophenyl)-1-[[3-(3-methoxyphenyl)-3-(pyridine-3-carbonylamino)propanoyl]amino]ethyl]boronic acid
CID 75306415
[1-[[3-benzamido-3-(3-chlorophenyl)propanoyl]amino]-2-(4-methylphenyl)ethyl]boronic acid
CID 75307452
[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-3-carbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid
CID 52947535
N-[3-oxo-1-phenyl-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethylamino]propyl]benzamide
CID 55693376
N-[3-(1,3-benzothiazol-2-ylamino)-1-(3-methoxyphenyl)-3-oxopropyl]benzamide
CID 4289742
N-[2-[[2-(3-methoxyphenyl)acetyl]amino]phenyl]pyridine-3-carboxamide
CID 108925379
N-(2-bromo-1-phenylethyl)pyridine-3-carboxamide
CID 113274720
[(1R)-1-[[3-(3-methoxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid
CID 53317750
1-(3-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione
CID 43321352
N-[3-oxo-1-phenyl-3-[[4-(pyridin-3-ylmethoxy)phenyl]methylamino]propyl]benzamide
CID 55707958
N-[(2S)-2-(3-methoxyphenyl)-3-phenylpropyl]benzamide
CID 11110747
2-(3-methoxyphenyl)-N-(3-methyl-1-pyridin-3-ylbutyl)acetamide
CID 118774275

Frequently Asked Questions

What is the IUPAC name of [1-[[3-(3-methoxyphenyl)-3-(pyridine-3-carbonylamino)propanoyl]amino]-2-phenylethyl]boronic acid?
The IUPAC name of [1-[[3-(3-methoxyphenyl)-3-(pyridine-3-carbonylamino)propanoyl]amino]-2-phenylethyl]boronic acid (CID 75307528) is [1-[[3-(3-methoxyphenyl)-3-(pyridine-3-carbonylamino)propanoyl]amino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [1-[[3-(3-methoxyphenyl)-3-(pyridine-3-carbonylamino)propanoyl]amino]-2-phenylethyl]boronic acid?
The canonical SMILES for [1-[[3-(3-methoxyphenyl)-3-(pyridine-3-carbonylamino)propanoyl]amino]-2-phenylethyl]boronic acid is COc1cccc(C(CC(=O)NC(Cc2ccccc2)B(O)O)NC(=O)c2cccnc2)c1.
What is the InChIKey of [1-[[3-(3-methoxyphenyl)-3-(pyridine-3-carbonylamino)propanoyl]amino]-2-phenylethyl]boronic acid?
The InChIKey is XYYWCQWGQWQING-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BN3O5/c1-33-20-11-5-9-18(14-20)21(27-24(30)19-10-6-12-26-16-19)15-23(29)28-22(25(31)32)13-17-7-3-2-4-8-17/h2-12,14,16,21-22,31-32H,13,15H2,1H3,(H,27,30)(H,28,29).
What are the key properties of [1-[[3-(3-methoxyphenyl)-3-(pyridine-3-carbonylamino)propanoyl]amino]-2-phenylethyl]boronic acid?
[1-[[3-(3-methoxyphenyl)-3-(pyridine-3-carbonylamino)propanoyl]amino]-2-phenylethyl]boronic acid has a molecular weight of 447.30 g/mol, XLogP of 1.69, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-(3-methoxyphenyl)-3-(pyridine-3-carbonylamino)propanoyl]amino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 75307528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).