4-[2-[5-[2-(2-hydroxyethoxy)ethoxymethyl]furan-2-yl]ethynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

C22H26N2O8 — CID 155407303

IUPAC4-[2-[5-[2-(2-hydroxyethoxy)ethoxymethyl]furan-2-yl]ethynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
SMILESC[C@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(COCCOCCO)o2)cc1)C(=O)NO
InChIInChI=1S/C22H26N2O8/c1-15(26)20(22(28)24-29)23-21(27)17-5-2-16(3-6-17)4-7-18-8-9-19(32-18)14-31-13-12-30-11-10-25/h2-3,5-6,8-9,15,20,25-26,29H,10-14H2,1H3,(H,23,27)(H,24,28)/t15-,20-/m0/s1
InChIKeyFQBQWYBWEGLZLK-YWZLYKJASA-N
MW446.46 g/mol
LogP0.19
Rot. Bonds11

About 4-[2-[5-[2-(2-hydroxyethoxy)ethoxymethyl]furan-2-yl]ethynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

4-[2-[5-[2-(2-hydroxyethoxy)ethoxymethyl]furan-2-yl]ethynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (PubChem CID 155407303) has the molecular formula C22H26N2O8 and a molecular weight of 446.46 g/mol. Its IUPAC name is 4-[2-[5-[2-(2-hydroxyethoxy)ethoxymethyl]furan-2-yl]ethynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-[2-[5-[2-(2-hydroxyethoxy)ethoxymethyl]furan-2-yl]ethynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
PubChem CID155407303
Molecular FormulaC22H26N2O8
Molecular Weight446.46 g/mol
Exact Mass446.17
IUPAC Name4-[2-[5-[2-(2-hydroxyethoxy)ethoxymethyl]furan-2-yl]ethynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
SMILESC[C@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(COCCOCCO)o2)cc1)C(=O)NO
InChIInChI=1S/C22H26N2O8/c1-15(26)20(22(28)24-29)23-21(27)17-5-2-16(3-6-17)4-7-18-8-9-19(32-18)14-31-13-12-30-11-10-25/h2-3,5-6,8-9,15,20,25-26,29H,10-14H2,1H3,(H,23,27)(H,24,28)/t15-,20-/m0/s1
InChIKeyFQBQWYBWEGLZLK-YWZLYKJASA-N
XLogP0.19
TPSA150.49 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 50.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[5-[2-(2-hydroxyethoxy)ethoxymethyl]furan-2-yl]buta-1,3-diynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 155392900
4-[2-[5-(2-ethoxyethoxymethyl)furan-2-yl]ethynyl]-N-[1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 155392845
4-[4-[5-[(cyclopropylamino)methyl]furan-2-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 155384654
4-[4-[5-[[2-(2-hydroxyethoxy)ethylamino]methyl]thiophen-2-yl]buta-1,3-diynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 139401371
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-aminophenyl)ethynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;ethene
CID 171510052
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]ethynyl]benzamide
CID 59697901
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(3-methoxyphenyl)ethynyl]benzamide
CID 59697903
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-[2-[4-[[(2-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide
CID 59697196
N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 87684440
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide
CID 59417401

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[2-(2-hydroxyethoxy)ethoxymethyl]furan-2-yl]ethynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-[2-[5-[2-(2-hydroxyethoxy)ethoxymethyl]furan-2-yl]ethynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (CID 155407303) is 4-[2-[5-[2-(2-hydroxyethoxy)ethoxymethyl]furan-2-yl]ethynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-[2-[5-[2-(2-hydroxyethoxy)ethoxymethyl]furan-2-yl]ethynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-[2-[5-[2-(2-hydroxyethoxy)ethoxymethyl]furan-2-yl]ethynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is C[C@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(COCCOCCO)o2)cc1)C(=O)NO.
What is the InChIKey of 4-[2-[5-[2-(2-hydroxyethoxy)ethoxymethyl]furan-2-yl]ethynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The InChIKey is FQBQWYBWEGLZLK-YWZLYKJASA-N. The full InChI is InChI=1S/C22H26N2O8/c1-15(26)20(22(28)24-29)23-21(27)17-5-2-16(3-6-17)4-7-18-8-9-19(32-18)14-31-13-12-30-11-10-25/h2-3,5-6,8-9,15,20,25-26,29H,10-14H2,1H3,(H,23,27)(H,24,28)/t15-,20-/m0/s1.
What are the key properties of 4-[2-[5-[2-(2-hydroxyethoxy)ethoxymethyl]furan-2-yl]ethynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
4-[2-[5-[2-(2-hydroxyethoxy)ethoxymethyl]furan-2-yl]ethynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 446.46 g/mol, XLogP of 0.19, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[2-(2-hydroxyethoxy)ethoxymethyl]furan-2-yl]ethynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 155407303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).