[(1R)-3-methyl-1-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid

C15H25BN4O4 — CID 74767136

IUPAC[(1R)-3-methyl-1-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)B(O)O
InChIInChI=1S/C15H25BN4O4/c1-9(2)7-12(16(23)24)19-15(22)13(10(3)4)20-14(21)11-8-17-5-6-18-11/h5-6,8-10,12-13,23-24H,7H2,1-4H3,(H,19,22)(H,20,21)/t12-,13+/m0/s1
InChIKeyNJZWEXIMVOHJRW-QWHCGFSZSA-N
MW336.20 g/mol
LogP-0.23
Rot. Bonds8

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

[(1R)-3-methyl-1-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid (PubChem CID 74767136) has the molecular formula C15H25BN4O4 and a molecular weight of 336.20 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid
PubChem CID74767136
Molecular FormulaC15H25BN4O4
Molecular Weight336.20 g/mol
Exact Mass336.20
IUPAC Name[(1R)-3-methyl-1-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)B(O)O
InChIInChI=1S/C15H25BN4O4/c1-9(2)7-12(16(23)24)19-15(22)13(10(3)4)20-14(21)11-8-17-5-6-18-11/h5-6,8-10,12-13,23-24H,7H2,1-4H3,(H,19,22)(H,20,21)/t12-,13+/m0/s1
InChIKeyNJZWEXIMVOHJRW-QWHCGFSZSA-N
XLogP-0.23
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 5-0.23
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-[[3-(1-methylimidazol-2-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
CID 174052212
[(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)-3-methyl-1-[[3-(4-methylphenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
CID 45139393
methyl-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]borinic acid
CID 58700730
[(1R)-1-[[3-(4-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid
CID 45139395
N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrazine-2-carboxamide
CID 506742
N-[2-[[(1R)-1-hydroxy-3-methylbutyl]amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 144733404
[(1R)-1-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenyl-5-(pyrazine-2-carbonylamino)hexanoyl]amino]-3-methylbutyl]boronic acid
CID 147280744
N-(1-amino-4-methylpentan-2-yl)pyrazine-2-carboxamide
CID 63888138
N-(2,4-dimethylpentan-3-yl)pyrazine-2-carboxamide
CID 20782723
methyl 3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]but-2-enoate
CID 163739620

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-methyl-1-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid (CID 74767136) is [(1R)-3-methyl-1-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)B(O)O.
What is the InChIKey of [(1R)-3-methyl-1-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid?
The InChIKey is NJZWEXIMVOHJRW-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H25BN4O4/c1-9(2)7-12(16(23)24)19-15(22)13(10(3)4)20-14(21)11-8-17-5-6-18-11/h5-6,8-10,12-13,23-24H,7H2,1-4H3,(H,19,22)(H,20,21)/t12-,13+/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid has a molecular weight of 336.20 g/mol, XLogP of -0.23, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 74767136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).