5-[2-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]phenyl]pentan-2-ylboronic acid

C20H27BN4O5 — CID 174051925

IUPAC5-[2-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]phenyl]pentan-2-ylboronic acid
SMILESCOCC(NC(=O)c1cnccn1)C(=O)Nc1ccccc1CCCC(C)B(O)O
InChIInChI=1S/C20H27BN4O5/c1-14(21(28)29)6-5-8-15-7-3-4-9-16(15)24-20(27)18(13-30-2)25-19(26)17-12-22-10-11-23-17/h3-4,7,9-12,14,18,28-29H,5-6,8,13H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyCUEALEJWQFNXAN-UHFFFAOYSA-N
MW414.27 g/mol
LogP1.05
Rot. Bonds11

About 5-[2-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]phenyl]pentan-2-ylboronic acid

5-[2-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]phenyl]pentan-2-ylboronic acid (PubChem CID 174051925) has the molecular formula C20H27BN4O5 and a molecular weight of 414.27 g/mol. Its IUPAC name is 5-[2-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]phenyl]pentan-2-ylboronic acid.

Molecular Properties

Compound Name5-[2-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]phenyl]pentan-2-ylboronic acid
PubChem CID174051925
Molecular FormulaC20H27BN4O5
Molecular Weight414.27 g/mol
Exact Mass414.21
IUPAC Name5-[2-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]phenyl]pentan-2-ylboronic acid
SMILESCOCC(NC(=O)c1cnccn1)C(=O)Nc1ccccc1CCCC(C)B(O)O
InChIInChI=1S/C20H27BN4O5/c1-14(21(28)29)6-5-8-15-7-3-4-9-16(15)24-20(27)18(13-30-2)25-19(26)17-12-22-10-11-23-17/h3-4,7,9-12,14,18,28-29H,5-6,8,13H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyCUEALEJWQFNXAN-UHFFFAOYSA-N
XLogP1.05
TPSA133.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.27
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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
1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethylboronic acid
CID 168920116
[4-(4-fluorophenyl)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
CID 174051569
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
[3-(4-chloro-2-methylphenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid
CID 174051411
[3-(4-chloro-3-fluorophenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid
CID 174050911
[(1R)-1-[[(2S)-3-methylsulfonyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid
CID 168919656
[4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid
CID 123996973
[(1R)-4-(4-hydroxyphenyl)-1-[[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
CID 174051867
N-[2-(2-methoxyethyl)phenyl]-2-methylpropanamide
CID 18982774
5-amino-N-[2-(2-methoxyethyl)phenyl]pyrazine-2-carboxamide
CID 107377211
N-[1-[[4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]pyrazine-2-carboxamide
CID 174051539

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]phenyl]pentan-2-ylboronic acid?
The IUPAC name of 5-[2-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]phenyl]pentan-2-ylboronic acid (CID 174051925) is 5-[2-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]phenyl]pentan-2-ylboronic acid.
What is the SMILES notation for 5-[2-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]phenyl]pentan-2-ylboronic acid?
The canonical SMILES for 5-[2-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]phenyl]pentan-2-ylboronic acid is COCC(NC(=O)c1cnccn1)C(=O)Nc1ccccc1CCCC(C)B(O)O.
What is the InChIKey of 5-[2-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]phenyl]pentan-2-ylboronic acid?
The InChIKey is CUEALEJWQFNXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BN4O5/c1-14(21(28)29)6-5-8-15-7-3-4-9-16(15)24-20(27)18(13-30-2)25-19(26)17-12-22-10-11-23-17/h3-4,7,9-12,14,18,28-29H,5-6,8,13H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of 5-[2-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]phenyl]pentan-2-ylboronic acid?
5-[2-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]phenyl]pentan-2-ylboronic acid has a molecular weight of 414.27 g/mol, XLogP of 1.05, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]phenyl]pentan-2-ylboronic acid is sourced from PubChem (CID 174051925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).