[3-methyl-1-[[4-phenyl-2-(quinoline-2-carbonylamino)butanoyl]amino]butyl]boronic acid

C25H30BN3O4 — CID 3723260

IUPAC[3-methyl-1-[[4-phenyl-2-(quinoline-2-carbonylamino)butanoyl]amino]butyl]boronic acid
SMILESCC(C)CC(NC(=O)C(CCc1ccccc1)NC(=O)c1ccc2ccccc2n1)B(O)O
InChIInChI=1S/C25H30BN3O4/c1-17(2)16-23(26(32)33)29-25(31)22(14-12-18-8-4-3-5-9-18)28-24(30)21-15-13-19-10-6-7-11-20(19)27-21/h3-11,13,15,17,22-23,32-33H,12,14,16H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyVBSHLQHMGVSWJF-UHFFFAOYSA-N
MW447.34 g/mol
LogP2.51
Rot. Bonds10

About [3-methyl-1-[[4-phenyl-2-(quinoline-2-carbonylamino)butanoyl]amino]butyl]boronic acid

[3-methyl-1-[[4-phenyl-2-(quinoline-2-carbonylamino)butanoyl]amino]butyl]boronic acid (PubChem CID 3723260) has the molecular formula C25H30BN3O4 and a molecular weight of 447.34 g/mol. Its IUPAC name is [3-methyl-1-[[4-phenyl-2-(quinoline-2-carbonylamino)butanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[3-methyl-1-[[4-phenyl-2-(quinoline-2-carbonylamino)butanoyl]amino]butyl]boronic acid
PubChem CID3723260
Molecular FormulaC25H30BN3O4
Molecular Weight447.34 g/mol
Exact Mass447.23
IUPAC Name[3-methyl-1-[[4-phenyl-2-(quinoline-2-carbonylamino)butanoyl]amino]butyl]boronic acid
SMILESCC(C)CC(NC(=O)C(CCc1ccccc1)NC(=O)c1ccc2ccccc2n1)B(O)O
InChIInChI=1S/C25H30BN3O4/c1-17(2)16-23(26(32)33)29-25(31)22(14-12-18-8-4-3-5-9-18)28-24(30)21-15-13-19-10-6-7-11-20(19)27-21/h3-11,13,15,17,22-23,32-33H,12,14,16H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyVBSHLQHMGVSWJF-UHFFFAOYSA-N
XLogP2.51
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.34
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-methyl-1-[[4-phenyl-2-(quinoline-2-carbonylamino)butanoyl]amino]butyl]boronic acid with MolForge

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Related Compounds

N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]quinoline-2-carboxamide
CID 51098462
N-[(2S)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide
CID 70082091
N-(5-methylhexan-2-yl)quinoline-2-carboxamide
CID 24554913
(2S)-2-(quinoline-2-carbonylamino)pentanoic acid
CID 107564261
[(1R)-3-methyl-1-[[(2S)-2-(naphthalene-1-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid
CID 102483235
N-(1-amino-4-methylpentan-2-yl)quinoline-2-carboxamide
CID 63754723
[3-methyl-1-[[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid
CID 3850789
[(1R)-1-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 50899661
[(1R)-1-[[(2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-phenylbutanoyl]amino]-3-methylbutyl]boronic acid
CID 145293984
[(1R)-1-[[(2S,3S)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
CID 124645820
[3-methyl-1-(3-phenylpropanoylamino)butyl]boronic acid
CID 3744655
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] quinoline-2-carboxylate
CID 16540465

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-[[4-phenyl-2-(quinoline-2-carbonylamino)butanoyl]amino]butyl]boronic acid?
The IUPAC name of [3-methyl-1-[[4-phenyl-2-(quinoline-2-carbonylamino)butanoyl]amino]butyl]boronic acid (CID 3723260) is [3-methyl-1-[[4-phenyl-2-(quinoline-2-carbonylamino)butanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [3-methyl-1-[[4-phenyl-2-(quinoline-2-carbonylamino)butanoyl]amino]butyl]boronic acid?
The canonical SMILES for [3-methyl-1-[[4-phenyl-2-(quinoline-2-carbonylamino)butanoyl]amino]butyl]boronic acid is CC(C)CC(NC(=O)C(CCc1ccccc1)NC(=O)c1ccc2ccccc2n1)B(O)O.
What is the InChIKey of [3-methyl-1-[[4-phenyl-2-(quinoline-2-carbonylamino)butanoyl]amino]butyl]boronic acid?
The InChIKey is VBSHLQHMGVSWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BN3O4/c1-17(2)16-23(26(32)33)29-25(31)22(14-12-18-8-4-3-5-9-18)28-24(30)21-15-13-19-10-6-7-11-20(19)27-21/h3-11,13,15,17,22-23,32-33H,12,14,16H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of [3-methyl-1-[[4-phenyl-2-(quinoline-2-carbonylamino)butanoyl]amino]butyl]boronic acid?
[3-methyl-1-[[4-phenyl-2-(quinoline-2-carbonylamino)butanoyl]amino]butyl]boronic acid has a molecular weight of 447.34 g/mol, XLogP of 2.51, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-[[4-phenyl-2-(quinoline-2-carbonylamino)butanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 3723260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).