[3-methyl-1-[[2-phenyl-1-(pyrazine-2-carbonylamino)cyclopropanecarbonyl]amino]butyl]boronic acid

C20H25BN4O4 — CID 74408219

IUPAC[3-methyl-1-[[2-phenyl-1-(pyrazine-2-carbonylamino)cyclopropanecarbonyl]amino]butyl]boronic acid
SMILESCC(C)CC(NC(=O)C1(NC(=O)c2cnccn2)CC1c1ccccc1)B(O)O
InChIInChI=1S/C20H25BN4O4/c1-13(2)10-17(21(28)29)24-19(27)20(11-15(20)14-6-4-3-5-7-14)25-18(26)16-12-22-8-9-23-16/h3-9,12-13,15,17,28-29H,10-11H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyPNKACHYELCARIF-UHFFFAOYSA-N
MW396.26 g/mol
LogP0.68
Rot. Bonds8

About [3-methyl-1-[[2-phenyl-1-(pyrazine-2-carbonylamino)cyclopropanecarbonyl]amino]butyl]boronic acid

[3-methyl-1-[[2-phenyl-1-(pyrazine-2-carbonylamino)cyclopropanecarbonyl]amino]butyl]boronic acid (PubChem CID 74408219) has the molecular formula C20H25BN4O4 and a molecular weight of 396.26 g/mol. Its IUPAC name is [3-methyl-1-[[2-phenyl-1-(pyrazine-2-carbonylamino)cyclopropanecarbonyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[3-methyl-1-[[2-phenyl-1-(pyrazine-2-carbonylamino)cyclopropanecarbonyl]amino]butyl]boronic acid
PubChem CID74408219
Molecular FormulaC20H25BN4O4
Molecular Weight396.26 g/mol
Exact Mass396.20
IUPAC Name[3-methyl-1-[[2-phenyl-1-(pyrazine-2-carbonylamino)cyclopropanecarbonyl]amino]butyl]boronic acid
SMILESCC(C)CC(NC(=O)C1(NC(=O)c2cnccn2)CC1c1ccccc1)B(O)O
InChIInChI=1S/C20H25BN4O4/c1-13(2)10-17(21(28)29)24-19(27)20(11-15(20)14-6-4-3-5-7-14)25-18(26)16-12-22-8-9-23-16/h3-9,12-13,15,17,28-29H,10-11H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyPNKACHYELCARIF-UHFFFAOYSA-N
XLogP0.68
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-3-methyl-1-[[(1R,2S)-2-phenyl-1-(pyrazine-2-carbonylamino)cyclopropanecarbonyl]amino]butyl]boronic acid
CID 68768883
2-phenyl-1-(pyrazine-2-carbonylamino)cyclopropane-1-carboxylic acid
CID 148952571
[(1R)-1-[[(2S)-1-amino-2-phenylcyclopropanecarbonyl]amino]-3-methylbutyl]boronic acid
CID 163814511
[(1R)-3-methyl-1-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid
CID 74767136
[(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-[[(2R,5S)-2-benzyl-7-methyl-4-oxo-5-(pyrazine-2-carbonylamino)octanoyl]amino]-3-methylbutyl]boronic acid
CID 146983323
[(1R)-1-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenyl-5-(pyrazine-2-carbonylamino)hexanoyl]amino]-3-methylbutyl]boronic acid
CID 147280744
methyl-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]borinic acid
CID 58700730
[(1R)-3-methyl-1-[[3-(4-methylphenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
CID 45139393
N-[(2S,5R)-5-hydroxy-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 165039002
[(4R)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid
CID 159714062
[(1R)-1-[[3-(4-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid
CID 45139395

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-[[2-phenyl-1-(pyrazine-2-carbonylamino)cyclopropanecarbonyl]amino]butyl]boronic acid?
The IUPAC name of [3-methyl-1-[[2-phenyl-1-(pyrazine-2-carbonylamino)cyclopropanecarbonyl]amino]butyl]boronic acid (CID 74408219) is [3-methyl-1-[[2-phenyl-1-(pyrazine-2-carbonylamino)cyclopropanecarbonyl]amino]butyl]boronic acid.
What is the SMILES notation for [3-methyl-1-[[2-phenyl-1-(pyrazine-2-carbonylamino)cyclopropanecarbonyl]amino]butyl]boronic acid?
The canonical SMILES for [3-methyl-1-[[2-phenyl-1-(pyrazine-2-carbonylamino)cyclopropanecarbonyl]amino]butyl]boronic acid is CC(C)CC(NC(=O)C1(NC(=O)c2cnccn2)CC1c1ccccc1)B(O)O.
What is the InChIKey of [3-methyl-1-[[2-phenyl-1-(pyrazine-2-carbonylamino)cyclopropanecarbonyl]amino]butyl]boronic acid?
The InChIKey is PNKACHYELCARIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BN4O4/c1-13(2)10-17(21(28)29)24-19(27)20(11-15(20)14-6-4-3-5-7-14)25-18(26)16-12-22-8-9-23-16/h3-9,12-13,15,17,28-29H,10-11H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of [3-methyl-1-[[2-phenyl-1-(pyrazine-2-carbonylamino)cyclopropanecarbonyl]amino]butyl]boronic acid?
[3-methyl-1-[[2-phenyl-1-(pyrazine-2-carbonylamino)cyclopropanecarbonyl]amino]butyl]boronic acid has a molecular weight of 396.26 g/mol, XLogP of 0.68, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-[[2-phenyl-1-(pyrazine-2-carbonylamino)cyclopropanecarbonyl]amino]butyl]boronic acid is sourced from PubChem (CID 74408219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).