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

C16H27BN4O4 — CID 164611915

IUPAC[(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)hexanoyl]amino]butyl]boronic acid
SMILESCCCC[C@@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CC(C)C)B(O)O
InChIInChI=1S/C16H27BN4O4/c1-4-5-6-12(20-16(23)13-10-18-7-8-19-13)15(22)21-14(17(24)25)9-11(2)3/h7-8,10-12,14,24-25H,4-6,9H2,1-3H3,(H,20,23)(H,21,22)/t12-,14+/m1/s1
InChIKeyUYJROBYUUYPCNR-OCCSQVGLSA-N
MW350.23 g/mol
LogP0.31
Rot. Bonds10

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

[(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)hexanoyl]amino]butyl]boronic acid (PubChem CID 164611915) has the molecular formula C16H27BN4O4 and a molecular weight of 350.23 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)hexanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)hexanoyl]amino]butyl]boronic acid
PubChem CID164611915
Molecular FormulaC16H27BN4O4
Molecular Weight350.23 g/mol
Exact Mass350.21
IUPAC Name[(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)hexanoyl]amino]butyl]boronic acid
SMILESCCCC[C@@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CC(C)C)B(O)O
InChIInChI=1S/C16H27BN4O4/c1-4-5-6-12(20-16(23)13-10-18-7-8-19-13)15(22)21-14(17(24)25)9-11(2)3/h7-8,10-12,14,24-25H,4-6,9H2,1-3H3,(H,20,23)(H,21,22)/t12-,14+/m1/s1
InChIKeyUYJROBYUUYPCNR-OCCSQVGLSA-N
XLogP0.31
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 50.31
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

N-octylpyrazine-2-carboxamide
CID 1746086
[(1R)-1-[[(2S,3R)-3-hydroxy-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid
CID 24800539
[(1R)-3-methyl-1-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butyl]boronic acid
CID 53362657
Pyrazine-2-carboxylic acid [1-(1-ethylaminooxalyl-propylcarbamoyl)-3-methyl-butyl]-amide
CID 44353510
pyrazinoyl-Leu-Ile-Gly-Arg-Leu-Ile-NH2
CID 44433914
[(1R)-1-[[(2S)-3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid
CID 53362597
[(1R)-1-[[(2S)-3-hydroxy-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid
CID 53362656
[(1R)-3-methyl-1-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid
CID 74767136
[(1R)-1-[[(2S)-3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid
CID 145982669
[(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)pentanoyl]amino]butyl]boronic acid
CID 164611518
[(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid
CID 164612283
[(1R)-1-[[(2R)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid
CID 164615471

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)hexanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)hexanoyl]amino]butyl]boronic acid (CID 164611915) is [(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)hexanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)hexanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)hexanoyl]amino]butyl]boronic acid is CCCC[C@@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CC(C)C)B(O)O.
What is the InChIKey of [(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)hexanoyl]amino]butyl]boronic acid?
The InChIKey is UYJROBYUUYPCNR-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H27BN4O4/c1-4-5-6-12(20-16(23)13-10-18-7-8-19-13)15(22)21-14(17(24)25)9-11(2)3/h7-8,10-12,14,24-25H,4-6,9H2,1-3H3,(H,20,23)(H,21,22)/t12-,14+/m1/s1.
What are the key properties of [(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)hexanoyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)hexanoyl]amino]butyl]boronic acid has a molecular weight of 350.23 g/mol, XLogP of 0.31, 10 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)-2-(pyrazine-2-carbonylamino)hexanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 164611915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).