[(1R)-1-[[(2R)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid

C19H31BN4O4 — CID 164615471

IUPAC[(1R)-1-[[(2R)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](CC1CCCCC1)NC(=O)c1cnccn1)B(O)O
InChIInChI=1S/C19H31BN4O4/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/h8-9,12-15,17,27-28H,3-7,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17+/m1/s1
InChIKeyJNOIFOLTDCGUJG-WBVHZDCISA-N
MW390.29 g/mol
LogP1.09
Rot. Bonds9

About [(1R)-1-[[(2R)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2R)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 164615471) has the molecular formula C19H31BN4O4 and a molecular weight of 390.29 g/mol. Its IUPAC name is [(1R)-1-[[(2R)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2R)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID164615471
Molecular FormulaC19H31BN4O4
Molecular Weight390.29 g/mol
Exact Mass390.24
IUPAC Name[(1R)-1-[[(2R)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](CC1CCCCC1)NC(=O)c1cnccn1)B(O)O
InChIInChI=1S/C19H31BN4O4/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/h8-9,12-15,17,27-28H,3-7,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17+/m1/s1
InChIKeyJNOIFOLTDCGUJG-WBVHZDCISA-N
XLogP1.09
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.29
LogP ≤ 51.09
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

(1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-Cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(3R)-2-hydroxy-1,2-oxaborolan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide
CID 25255513
[(1R)-3-methyl-1-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butyl]boronic acid
CID 53362657
2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxo-pentanoyl]amino]acetic acid
CID 504190
{(S)-3-[(S)-3-Cyclohexyl-2-((2S,3S)-3-methyl-2-{(S)-4-methyl-2-[(pyrazine-2-carbonyl)-amino]-pentanoylamino}-pentanoylamino)-propionylamino]-5,5-difluoro-2-oxo-pentanoylamino}-acetic acid
CID 9853197
Pyrazine-2-carboxylic acid [1-(1-ethylaminooxalyl-propylcarbamoyl)-3-methyl-butyl]-amide
CID 44353510
N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-[[2-oxo-2-(trifluoromethylsulfonylamino)ethyl]amino]pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
CID 44397229
{(S)-3-[(S)-3-Cyclohexyl-2-((S)-3-methyl-2-{(S)-4-methyl-2-[((S)-oxo-pyrazin-2-yl-methyl)-amino]-pentanoylamino}-pentanoylamino)-1-oxo-propylamino]-2-oxo-pentanoylamino}-methanesulfonic acid
CID 44397961
pyrazinoyl-Leu-Ile-Gly-Arg-Leu-Ile-NH2
CID 44433914
2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azaspiro[3.5]nonane-3-carboxamide
CID 73348056
[(1R)-3-methyl-1-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid
CID 74767136
[(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)pentanoyl]amino]butyl]boronic acid
CID 164611518
Lonp1-IN-2
CID 164611915

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2R)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2R)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid (CID 164615471) is [(1R)-1-[[(2R)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2R)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2R)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@@H](CC1CCCCC1)NC(=O)c1cnccn1)B(O)O.
What is the InChIKey of [(1R)-1-[[(2R)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is JNOIFOLTDCGUJG-WBVHZDCISA-N. The full InChI is InChI=1S/C19H31BN4O4/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/h8-9,12-15,17,27-28H,3-7,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17+/m1/s1.
What are the key properties of [(1R)-1-[[(2R)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2R)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 390.29 g/mol, XLogP of 1.09, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2R)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 164615471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).