4-[(E)-4-[4-(2-cyclopropylethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

C26H28N2O4 — CID 159367410

IUPAC4-[(E)-4-[4-(2-cyclopropylethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
SMILESC[C@H](O)[C@H](NC(=O)c1ccc(C#C/C=C/c2ccc(CCC3CC3)cc2)cc1)C(=O)NO
InChIInChI=1S/C26H28N2O4/c1-18(29)24(26(31)28-32)27-25(30)23-16-14-20(15-17-23)5-3-2-4-19-6-8-21(9-7-19)10-11-22-12-13-22/h2,4,6-9,14-18,22,24,29,32H,10-13H2,1H3,(H,27,30)(H,28,31)/b4-2+/t18-,24-/m0/s1
InChIKeyLJHOKVDBRRWTLD-XXPYMKNKSA-N
MW432.52 g/mol
LogP3.08
Rot. Bonds8

About 4-[(E)-4-[4-(2-cyclopropylethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

4-[(E)-4-[4-(2-cyclopropylethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (PubChem CID 159367410) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 4-[(E)-4-[4-(2-cyclopropylethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-[(E)-4-[4-(2-cyclopropylethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
PubChem CID159367410
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name4-[(E)-4-[4-(2-cyclopropylethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
SMILESC[C@H](O)[C@H](NC(=O)c1ccc(C#C/C=C/c2ccc(CCC3CC3)cc2)cc1)C(=O)NO
InChIInChI=1S/C26H28N2O4/c1-18(29)24(26(31)28-32)27-25(30)23-16-14-20(15-17-23)5-3-2-4-19-6-8-21(9-7-19)10-11-22-12-13-22/h2,4,6-9,14-18,22,24,29,32H,10-13H2,1H3,(H,27,30)(H,28,31)/b4-2+/t18-,24-/m0/s1
InChIKeyLJHOKVDBRRWTLD-XXPYMKNKSA-N
XLogP3.08
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.08
H-Bond Donors ≤ 54
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

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide
CID 59416924
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzamide
CID 59417244
methyl (2S,3R)-2-[[4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzoyl]amino]-3-hydroxybutanoate
CID 59417429
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-2-[4-(hydroxymethyl)phenyl]ethenyl]benzamide
CID 89219792
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-(4-chlorophenyl)but-1-en-3-ynyl]benzamide
CID 59417356
4-[(E)-4-(2-fluorophenyl)but-1-en-3-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59417583
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzamide;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzoyl]amino]butanoate;4-(4-pyridin-4-ylbut-1-ynyl)benzoic acid
CID 157388988
4-[2-[4-[(cyclooctylamino)methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59698068
N-[(2S)-1-(hydroxyamino)-3-methoxy-1-oxobutan-2-yl]-4-[4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide
CID 90957013
N-[(3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(4-methylphenyl)ethyl]benzamide
CID 59417442
4-[4-[4-(ethylaminomethyl)phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59698197
4-[2-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59697538

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-[4-(2-cyclopropylethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-[(E)-4-[4-(2-cyclopropylethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (CID 159367410) is 4-[(E)-4-[4-(2-cyclopropylethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-[(E)-4-[4-(2-cyclopropylethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-[(E)-4-[4-(2-cyclopropylethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is C[C@H](O)[C@H](NC(=O)c1ccc(C#C/C=C/c2ccc(CCC3CC3)cc2)cc1)C(=O)NO.
What is the InChIKey of 4-[(E)-4-[4-(2-cyclopropylethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The InChIKey is LJHOKVDBRRWTLD-XXPYMKNKSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-18(29)24(26(31)28-32)27-25(30)23-16-14-20(15-17-23)5-3-2-4-19-6-8-21(9-7-19)10-11-22-12-13-22/h2,4,6-9,14-18,22,24,29,32H,10-13H2,1H3,(H,27,30)(H,28,31)/b4-2+/t18-,24-/m0/s1.
What are the key properties of 4-[(E)-4-[4-(2-cyclopropylethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
4-[(E)-4-[4-(2-cyclopropylethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 432.52 g/mol, XLogP of 3.08, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-[4-(2-cyclopropylethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 159367410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).