N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(6-piperidin-1-yl-3-pyridinyl)ethynyl]benzamide

C23H26N4O4 — CID 87684624

IUPACN-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(6-piperidin-1-yl-3-pyridinyl)ethynyl]benzamide
SMILESCC(O)[C@H](NC(=O)c1ccc(C#Cc2ccc(N3CCCCC3)nc2)cc1)C(=O)NO
InChIInChI=1S/C23H26N4O4/c1-16(28)21(23(30)26-31)25-22(29)19-10-7-17(8-11-19)5-6-18-9-12-20(24-15-18)27-13-3-2-4-14-27/h7-12,15-16,21,28,31H,2-4,13-14H2,1H3,(H,25,29)(H,26,30)/t16?,21-/m0/s1
InChIKeyVCQQISMZVLSRHS-MRNPHLECSA-N
MW422.49 g/mol
LogP1.46
Rot. Bonds5

About N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(6-piperidin-1-yl-3-pyridinyl)ethynyl]benzamide

N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(6-piperidin-1-yl-3-pyridinyl)ethynyl]benzamide (PubChem CID 87684624) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(6-piperidin-1-yl-3-pyridinyl)ethynyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(6-piperidin-1-yl-3-pyridinyl)ethynyl]benzamide
PubChem CID87684624
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC NameN-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(6-piperidin-1-yl-3-pyridinyl)ethynyl]benzamide
SMILESCC(O)[C@H](NC(=O)c1ccc(C#Cc2ccc(N3CCCCC3)nc2)cc1)C(=O)NO
InChIInChI=1S/C23H26N4O4/c1-16(28)21(23(30)26-31)25-22(29)19-10-7-17(8-11-19)5-6-18-9-12-20(24-15-18)27-13-3-2-4-14-27/h7-12,15-16,21,28,31H,2-4,13-14H2,1H3,(H,25,29)(H,26,30)/t16?,21-/m0/s1
InChIKeyVCQQISMZVLSRHS-MRNPHLECSA-N
XLogP1.46
TPSA114.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[6-(azepan-1-yl)-3-pyridinyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59697674
4-[2-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59697713
N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethynyl]benzamide
CID 155384665
4-[2-[4-[(cyclooctylamino)methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59698068
4-[2-(4-aminophenyl)ethynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;ethene
CID 171510052
4-[2-[4-[[2-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87361297
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[6-(azepan-1-yl)-3-pyridinyl]benzamide
CID 87199955
N-[(2S)-butan-2-yl]-4-(6-piperidin-1-yl-3-pyridinyl)benzamide
CID 95097436
N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[5-(hydroxymethyl)thiophen-2-yl]ethynyl]benzamide
CID 155407311
4-[2-[4-[(2,2-difluoroethylamino)methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 162545741
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzamide
CID 59417244
4-fluoro-N-[3-methyl-1-oxo-1-[(6-piperidin-1-yl-3-pyridinyl)methylamino]butan-2-yl]benzamide
CID 55735273

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(6-piperidin-1-yl-3-pyridinyl)ethynyl]benzamide?
The IUPAC name of N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(6-piperidin-1-yl-3-pyridinyl)ethynyl]benzamide (CID 87684624) is N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(6-piperidin-1-yl-3-pyridinyl)ethynyl]benzamide.
What is the SMILES notation for N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(6-piperidin-1-yl-3-pyridinyl)ethynyl]benzamide?
The canonical SMILES for N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(6-piperidin-1-yl-3-pyridinyl)ethynyl]benzamide is CC(O)[C@H](NC(=O)c1ccc(C#Cc2ccc(N3CCCCC3)nc2)cc1)C(=O)NO.
What is the InChIKey of N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(6-piperidin-1-yl-3-pyridinyl)ethynyl]benzamide?
The InChIKey is VCQQISMZVLSRHS-MRNPHLECSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-16(28)21(23(30)26-31)25-22(29)19-10-7-17(8-11-19)5-6-18-9-12-20(24-15-18)27-13-3-2-4-14-27/h7-12,15-16,21,28,31H,2-4,13-14H2,1H3,(H,25,29)(H,26,30)/t16?,21-/m0/s1.
What are the key properties of N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(6-piperidin-1-yl-3-pyridinyl)ethynyl]benzamide?
N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(6-piperidin-1-yl-3-pyridinyl)ethynyl]benzamide has a molecular weight of 422.49 g/mol, XLogP of 1.46, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(6-piperidin-1-yl-3-pyridinyl)ethynyl]benzamide is sourced from PubChem (CID 87684624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).