N-[(2S)-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(5-methyl-3-phenylfuran-2-yl)ethynyl]benzamide

C24H22N2O4 — CID 155392874

IUPACN-[(2S)-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(5-methyl-3-phenylfuran-2-yl)ethynyl]benzamide
SMILESCC[C@H](NC(=O)c1ccc(C#Cc2oc(C)cc2-c2ccccc2)cc1)C(=O)NO
InChIInChI=1S/C24H22N2O4/c1-3-21(24(28)26-29)25-23(27)19-12-9-17(10-13-19)11-14-22-20(15-16(2)30-22)18-7-5-4-6-8-18/h4-10,12-13,15,21,29H,3H2,1-2H3,(H,25,27)(H,26,28)/t21-/m0/s1
InChIKeyUQKYOZZWLMDSBS-NRFANRHFSA-N
MW402.45 g/mol
LogP3.67
Rot. Bonds5

About N-[(2S)-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(5-methyl-3-phenylfuran-2-yl)ethynyl]benzamide

N-[(2S)-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(5-methyl-3-phenylfuran-2-yl)ethynyl]benzamide (PubChem CID 155392874) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is N-[(2S)-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(5-methyl-3-phenylfuran-2-yl)ethynyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(5-methyl-3-phenylfuran-2-yl)ethynyl]benzamide
PubChem CID155392874
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC NameN-[(2S)-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(5-methyl-3-phenylfuran-2-yl)ethynyl]benzamide
SMILESCC[C@H](NC(=O)c1ccc(C#Cc2oc(C)cc2-c2ccccc2)cc1)C(=O)NO
InChIInChI=1S/C24H22N2O4/c1-3-21(24(28)26-29)25-23(27)19-12-9-17(10-13-19)11-14-22-20(15-16(2)30-22)18-7-5-4-6-8-18/h4-10,12-13,15,21,29H,3H2,1-2H3,(H,25,27)(H,26,28)/t21-/m0/s1
InChIKeyUQKYOZZWLMDSBS-NRFANRHFSA-N
XLogP3.67
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

[3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid
CID 87449994
[(2S)-3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid
CID 87449993
4-[2-[5-(2-ethoxyethoxymethyl)furan-2-yl]ethynyl]-N-[1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 155392845
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-(4-methylphenyl)ethynyl]benzamide;methane
CID 159738618
(2S)-N-hydroxy-N'-(2-methoxyethyl)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanediamide
CID 71580275
N-[(2R)-pentan-2-yl]-4-(2-phenylethynyl)benzamide
CID 32690633
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[3-(ethylamino)phenyl]ethynyl]benzamide
CID 59697248
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[(3-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide
CID 59697830
methyl (2S)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]butanoate
CID 89042744
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[2-(hydroxyamino)-2-oxoethoxy]phenyl]ethynyl]benzamide
CID 59697340
N-[(2S)-1-(hydroxyamino)-3-[[2-(2-methoxyphenyl)sulfanylacetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide
CID 59697103
N-[(2S)-1-(hydroxyamino)-3-[(2-morpholin-4-ylacetyl)amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide;methane
CID 158233602

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(5-methyl-3-phenylfuran-2-yl)ethynyl]benzamide?
The IUPAC name of N-[(2S)-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(5-methyl-3-phenylfuran-2-yl)ethynyl]benzamide (CID 155392874) is N-[(2S)-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(5-methyl-3-phenylfuran-2-yl)ethynyl]benzamide.
What is the SMILES notation for N-[(2S)-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(5-methyl-3-phenylfuran-2-yl)ethynyl]benzamide?
The canonical SMILES for N-[(2S)-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(5-methyl-3-phenylfuran-2-yl)ethynyl]benzamide is CC[C@H](NC(=O)c1ccc(C#Cc2oc(C)cc2-c2ccccc2)cc1)C(=O)NO.
What is the InChIKey of N-[(2S)-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(5-methyl-3-phenylfuran-2-yl)ethynyl]benzamide?
The InChIKey is UQKYOZZWLMDSBS-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-3-21(24(28)26-29)25-23(27)19-12-9-17(10-13-19)11-14-22-20(15-16(2)30-22)18-7-5-4-6-8-18/h4-10,12-13,15,21,29H,3H2,1-2H3,(H,25,27)(H,26,28)/t21-/m0/s1.
What are the key properties of N-[(2S)-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(5-methyl-3-phenylfuran-2-yl)ethynyl]benzamide?
N-[(2S)-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(5-methyl-3-phenylfuran-2-yl)ethynyl]benzamide has a molecular weight of 402.45 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(5-methyl-3-phenylfuran-2-yl)ethynyl]benzamide is sourced from PubChem (CID 155392874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).