N-[(2R)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide

C24H28N4O4 — CID 51003434

IUPACN-[(2R)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide
SMILESCC(C)(O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccccc3)cc2)CC1)C(=O)NO
InChIInChI=1S/C24H28N4O4/c1-24(2,31)21(22(29)26-32)25-23(30)28-16-14-27(15-17-28)20-12-10-19(11-13-20)9-8-18-6-4-3-5-7-18/h3-7,10-13,21,31-32H,14-17H2,1-2H3,(H,25,30)(H,26,29)/t21-/m0/s1
InChIKeyTZAOADWGCUDGTN-NRFANRHFSA-N
MW436.51 g/mol
LogP1.56
Rot. Bonds4

About N-[(2R)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide

N-[(2R)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide (PubChem CID 51003434) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is N-[(2R)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide
PubChem CID51003434
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC NameN-[(2R)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide
SMILESCC(C)(O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccccc3)cc2)CC1)C(=O)NO
InChIInChI=1S/C24H28N4O4/c1-24(2,31)21(22(29)26-32)25-23(30)28-16-14-27(15-17-28)20-12-10-19(11-13-20)9-8-18-6-4-3-5-7-18/h3-7,10-13,21,31-32H,14-17H2,1-2H3,(H,25,30)(H,26,29)/t21-/m0/s1
InChIKeyTZAOADWGCUDGTN-NRFANRHFSA-N
XLogP1.56
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[4-[2-(4-aminophenyl)ethynyl]phenyl]-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 130347585
N-[(2R)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-phenylphenyl)piperazine-1-carboxamide
CID 53318298
N-[(3S,4S)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide
CID 58412906
4-[4-[2-[4-(cyanomethyl)phenyl]ethynyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 44634204
4-(4-tert-butylphenyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 113076586
N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 71829787
[4-(2-phenylethynyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 38027713
N-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 52902639
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-pyridin-2-ylethynyl)phenyl]piperazine-1-carboxamide
CID 58412918
N-[(3R,4S)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[4-[2-(4-morpholin-4-ylphenyl)ethynyl]phenyl]piperazine-1-carboxamide
CID 58412917
4-(4-cyanophenyl)-N-phenylpiperazine-1-carboxamide
CID 113081072
(2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoic acid
CID 58412875

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-[(2R)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide (CID 51003434) is N-[(2R)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(2R)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-[(2R)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide is CC(C)(O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccccc3)cc2)CC1)C(=O)NO.
What is the InChIKey of N-[(2R)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide?
The InChIKey is TZAOADWGCUDGTN-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-24(2,31)21(22(29)26-32)25-23(30)28-16-14-27(15-17-28)20-12-10-19(11-13-20)9-8-18-6-4-3-5-7-18/h3-7,10-13,21,31-32H,14-17H2,1-2H3,(H,25,30)(H,26,29)/t21-/m0/s1.
What are the key properties of N-[(2R)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide?
N-[(2R)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide has a molecular weight of 436.51 g/mol, XLogP of 1.56, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 51003434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).