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

C19H25BN4O4 — CID 24871309

IUPAC[(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIInChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17+/m0/s1
InChIKeyGXJABQQUPOEUTA-DOTOQJQBSA-N
MW384.25 g/mol
LogP0.36
Rot. Bonds9

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

[(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid (PubChem CID 24871309) has the molecular formula C19H25BN4O4 and a molecular weight of 384.25 g/mol. Its IUPAC name is [(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
PubChem CID24871309
Molecular FormulaC19H25BN4O4
Molecular Weight384.25 g/mol
Exact Mass384.20
IUPAC Name[(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIInChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17+/m0/s1
InChIKeyGXJABQQUPOEUTA-DOTOQJQBSA-N
XLogP0.36
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 50.36
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

Bortezomib
CID 387447
N-(2-Pyrazinylcarbonyl)-L-phenylalanyl-N-((1R)-1-borono-3-methylbutyl)-L-phenylalaninamide
CID 50899478
B-((1R)-3-Methyl-1-(((2R)-1-oxo-3-phenyl-2-((2-pyrazinylcarbonyl)amino)propyl)amino)butyl)boronic acid
CID 59476170
[(1R)-4-phenyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)pentanoyl]amino]butyl]boronic acid
CID 155884491
CID 24861238
CID 24861238
N-(3-acetylphenyl)pyrazine-2-carboxamide
CID 862105
N-(4-methylbenzyl)-2-pyrazinecarboxamide
CID 897112
N-isopropyl-5,6-dip-tolylpyrazine-2-carboxamide
CID 44440708
N-isopentyl-5,6-dip-tolylpyrazine-2-carboxamide
CID 44440709
[(1R)-2-(3-ethylphenyl)-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethyl]boronic acid
CID 157049321
N-benzylpyrazine-2-carboxamide
CID 470909
[(1R)-3-methyl-1-[[(2S)-3-(1-naphthyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
CID 490005

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid (CID 24871309) is [(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid is CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O.
What is the InChIKey of [(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid?
The InChIKey is GXJABQQUPOEUTA-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17+/m0/s1.
What are the key properties of [(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid?
[(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid has a molecular weight of 384.25 g/mol, XLogP of 0.36, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 24871309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).