N-[(2S,3R)-3-hydroxy-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]-4-(2-phenylethynyl)benzamide

C24H21N3O3 — CID 59698095

IUPACN-[(2S,3R)-3-hydroxy-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]-4-(2-phenylethynyl)benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)Nc1ccccn1
InChIInChI=1S/C24H21N3O3/c1-17(28)22(24(30)26-21-9-5-6-16-25-21)27-23(29)20-14-12-19(13-15-20)11-10-18-7-3-2-4-8-18/h2-9,12-17,22,28H,1H3,(H,27,29)(H,25,26,30)/t17-,22+/m1/s1
InChIKeyYTZYZWBBFBECOE-VGSWGCGISA-N
MW399.45 g/mol
LogP2.60
Rot. Bonds5

About N-[(2S,3R)-3-hydroxy-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]-4-(2-phenylethynyl)benzamide

N-[(2S,3R)-3-hydroxy-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]-4-(2-phenylethynyl)benzamide (PubChem CID 59698095) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]-4-(2-phenylethynyl)benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]-4-(2-phenylethynyl)benzamide
PubChem CID59698095
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC NameN-[(2S,3R)-3-hydroxy-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]-4-(2-phenylethynyl)benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)Nc1ccccn1
InChIInChI=1S/C24H21N3O3/c1-17(28)22(24(30)26-21-9-5-6-16-25-21)27-23(29)20-14-12-19(13-15-20)11-10-18-7-3-2-4-8-18/h2-9,12-17,22,28H,1H3,(H,27,29)(H,25,26,30)/t17-,22+/m1/s1
InChIKeyYTZYZWBBFBECOE-VGSWGCGISA-N
XLogP2.60
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]benzamide
CID 970701
N-[(2R)-3-methyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]benzamide
CID 970702
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-[(pyridin-2-ylamino)methyl]phenyl]buta-1,3-diynyl]benzamide;methane
CID 159549609
4-(2-phenylethynyl)-N-(1-pyridin-2-ylethyl)benzamide
CID 24645517
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(2-pyridin-3-ylethynyl)benzamide
CID 58343493
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-pyrazin-2-ylethynyl)benzamide
CID 59697748
4-[2-[4-(anilinomethyl)phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
CID 161308225
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-[3-(propanoylamino)phenyl]ethynyl]benzamide
CID 59697264
N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[[(1S)-1-phenylethyl]amino]methyl]phenyl]ethynyl]benzamide
CID 90870980
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(3-methoxyphenyl)ethynyl]benzamide
CID 59697903
1-N-methyl-4-N-pyridin-2-ylbenzene-1,4-dicarboxamide
CID 145416212

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]-4-(2-phenylethynyl)benzamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]-4-(2-phenylethynyl)benzamide (CID 59698095) is N-[(2S,3R)-3-hydroxy-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]-4-(2-phenylethynyl)benzamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]-4-(2-phenylethynyl)benzamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]-4-(2-phenylethynyl)benzamide is C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)Nc1ccccn1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]-4-(2-phenylethynyl)benzamide?
The InChIKey is YTZYZWBBFBECOE-VGSWGCGISA-N. The full InChI is InChI=1S/C24H21N3O3/c1-17(28)22(24(30)26-21-9-5-6-16-25-21)27-23(29)20-14-12-19(13-15-20)11-10-18-7-3-2-4-8-18/h2-9,12-17,22,28H,1H3,(H,27,29)(H,25,26,30)/t17-,22+/m1/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]-4-(2-phenylethynyl)benzamide?
N-[(2S,3R)-3-hydroxy-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]-4-(2-phenylethynyl)benzamide has a molecular weight of 399.45 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]-4-(2-phenylethynyl)benzamide is sourced from PubChem (CID 59698095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).