[(1R)-1-[[(2S)-3-methylsulfonyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid

C19H25BN4O6S — CID 168919656

IUPAC[(1R)-1-[[(2S)-3-methylsulfonyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid
SMILESCS(=O)(=O)C[C@@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CCCc1ccccc1)B(O)O
InChIInChI=1S/C19H25BN4O6S/c1-31(29,30)13-16(23-18(25)15-12-21-10-11-22-15)19(26)24-17(20(27)28)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10-12,16-17,27-28H,5,8-9,13H2,1H3,(H,23,25)(H,24,26)/t16-,17+/m1/s1
InChIKeyNMIAAGHBSBDCGO-SJORKVTESA-N
MW448.31 g/mol
LogP-0.86
Rot. Bonds11

About [(1R)-1-[[(2S)-3-methylsulfonyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid

[(1R)-1-[[(2S)-3-methylsulfonyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid (PubChem CID 168919656) has the molecular formula C19H25BN4O6S and a molecular weight of 448.31 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-3-methylsulfonyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-3-methylsulfonyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid
PubChem CID168919656
Molecular FormulaC19H25BN4O6S
Molecular Weight448.31 g/mol
Exact Mass448.16
IUPAC Name[(1R)-1-[[(2S)-3-methylsulfonyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid
SMILESCS(=O)(=O)C[C@@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CCCc1ccccc1)B(O)O
InChIInChI=1S/C19H25BN4O6S/c1-31(29,30)13-16(23-18(25)15-12-21-10-11-22-15)19(26)24-17(20(27)28)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10-12,16-17,27-28H,5,8-9,13H2,1H3,(H,23,25)(H,24,26)/t16-,17+/m1/s1
InChIKeyNMIAAGHBSBDCGO-SJORKVTESA-N
XLogP-0.86
TPSA158.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid
CID 174051799
[(1R)-1-[[3-(1,3-oxazol-2-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid
CID 168920322
[1-[[4-oxo-4-(4-propanoylpiperazin-1-yl)-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid
CID 174052023
[(1R)-4-(4-hydroxyphenyl)-1-[[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
CID 174051867
[4-(4-fluorophenyl)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
CID 174051569
[1-[[4-(4-ethylpiperazin-1-yl)-4-oxo-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid
CID 174052136
[4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid
CID 123996973
N-[3-methoxy-1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyrazine-2-carboxamide
CID 174059720
methyl-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]borinic acid
CID 58700730
[(1R)-1-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 50899661
N-[(2S)-1-oxo-3-phenylsulfanyl-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyrazine-2-carboxamide
CID 168920046
N-[1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-pyridin-2-yloxypropan-2-yl]pyrazine-2-carboxamide
CID 174051900

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-3-methylsulfonyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-3-methylsulfonyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid (CID 168919656) is [(1R)-1-[[(2S)-3-methylsulfonyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-3-methylsulfonyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-3-methylsulfonyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid is CS(=O)(=O)C[C@@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CCCc1ccccc1)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-3-methylsulfonyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid?
The InChIKey is NMIAAGHBSBDCGO-SJORKVTESA-N. The full InChI is InChI=1S/C19H25BN4O6S/c1-31(29,30)13-16(23-18(25)15-12-21-10-11-22-15)19(26)24-17(20(27)28)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10-12,16-17,27-28H,5,8-9,13H2,1H3,(H,23,25)(H,24,26)/t16-,17+/m1/s1.
What are the key properties of [(1R)-1-[[(2S)-3-methylsulfonyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid?
[(1R)-1-[[(2S)-3-methylsulfonyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid has a molecular weight of 448.31 g/mol, XLogP of -0.86, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-3-methylsulfonyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid is sourced from PubChem (CID 168919656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).