[(1R)-2-(4-chlorophenyl)-1-[[2-methyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethyl]boronic acid

C17H20BClN4O4 — CID 25262571

IUPAC[(1R)-2-(4-chlorophenyl)-1-[[2-methyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethyl]boronic acid
SMILESCC(C)(NC(=O)c1cnccn1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)B(O)O
InChIInChI=1S/C17H20BClN4O4/c1-17(2,23-15(24)13-10-20-7-8-21-13)16(25)22-14(18(26)27)9-11-3-5-12(19)6-4-11/h3-8,10,14,26-27H,9H2,1-2H3,(H,22,25)(H,23,24)/t14-/m0/s1
InChIKeyLIMFBQYILXKZBO-AWEZNQCLSA-N
MW390.64 g/mol
LogP0.38
Rot. Bonds7

About [(1R)-2-(4-chlorophenyl)-1-[[2-methyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethyl]boronic acid

[(1R)-2-(4-chlorophenyl)-1-[[2-methyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethyl]boronic acid (PubChem CID 25262571) has the molecular formula C17H20BClN4O4 and a molecular weight of 390.64 g/mol. Its IUPAC name is [(1R)-2-(4-chlorophenyl)-1-[[2-methyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(4-chlorophenyl)-1-[[2-methyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethyl]boronic acid
PubChem CID25262571
Molecular FormulaC17H20BClN4O4
Molecular Weight390.64 g/mol
Exact Mass390.13
IUPAC Name[(1R)-2-(4-chlorophenyl)-1-[[2-methyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethyl]boronic acid
SMILESCC(C)(NC(=O)c1cnccn1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)B(O)O
InChIInChI=1S/C17H20BClN4O4/c1-17(2,23-15(24)13-10-20-7-8-21-13)16(25)22-14(18(26)27)9-11-3-5-12(19)6-4-11/h3-8,10,14,26-27H,9H2,1-2H3,(H,22,25)(H,23,24)/t14-/m0/s1
InChIKeyLIMFBQYILXKZBO-AWEZNQCLSA-N
XLogP0.38
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.64
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R)-2-(4-chlorophenyl)-1-[[2-methyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-phenyl-1-[[2-(pyrazine-2-carbonylamino)acetyl]amino]ethyl]boronic acid
CID 142596570
[(1R)-1-[[3-(4-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid
CID 45139395
N-[2-[[2-(4-chlorophenyl)acetyl]amino]ethyl]pyrazine-2-carboxamide
CID 6498574
N-[2-(3-chlorophenyl)propan-2-yl]pyrazine-2-carboxamide
CID 110443744
N-[(2S)-1-[(4-chlorophenyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]pyrazine-2-carboxamide
CID 6724624
N-[1-[4-(2-methylpropyl)phenyl]ethyl]pyrazine-2-carboxamide
CID 42997249
[4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid
CID 123996973
methyl (3R)-3-(4-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoate
CID 27700837
[(1R)-1-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 50899661
[(4R)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid
CID 159714062
N-[2-(2-chlorophenyl)-2-hydroxypropyl]pyrazine-2-carboxamide
CID 75508216
methyl (2S)-2-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 146266907

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-chlorophenyl)-1-[[2-methyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(4-chlorophenyl)-1-[[2-methyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethyl]boronic acid (CID 25262571) is [(1R)-2-(4-chlorophenyl)-1-[[2-methyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(4-chlorophenyl)-1-[[2-methyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(4-chlorophenyl)-1-[[2-methyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethyl]boronic acid is CC(C)(NC(=O)c1cnccn1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)B(O)O.
What is the InChIKey of [(1R)-2-(4-chlorophenyl)-1-[[2-methyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethyl]boronic acid?
The InChIKey is LIMFBQYILXKZBO-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20BClN4O4/c1-17(2,23-15(24)13-10-20-7-8-21-13)16(25)22-14(18(26)27)9-11-3-5-12(19)6-4-11/h3-8,10,14,26-27H,9H2,1-2H3,(H,22,25)(H,23,24)/t14-/m0/s1.
What are the key properties of [(1R)-2-(4-chlorophenyl)-1-[[2-methyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethyl]boronic acid?
[(1R)-2-(4-chlorophenyl)-1-[[2-methyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethyl]boronic acid has a molecular weight of 390.64 g/mol, XLogP of 0.38, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-chlorophenyl)-1-[[2-methyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethyl]boronic acid is sourced from PubChem (CID 25262571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).