N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide

C23H24N2O5 — CID 58343351

IUPACN-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide
SMILESCCC(=O)Nc1ccc(C#Cc2ccc(C(=O)N[C@H](C(=O)CO)[C@@H](C)O)cc2)cc1
InChIInChI=1S/C23H24N2O5/c1-3-21(29)24-19-12-8-17(9-13-19)5-4-16-6-10-18(11-7-16)23(30)25-22(15(2)27)20(28)14-26/h6-13,15,22,26-27H,3,14H2,1-2H3,(H,24,29)(H,25,30)/t15-,22+/m1/s1
InChIKeyUFFWXJXRLAIWSF-QRQCRPRQSA-N
MW408.45 g/mol
LogP1.48
Rot. Bonds7

About N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide

N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide (PubChem CID 58343351) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide
PubChem CID58343351
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC NameN-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide
SMILESCCC(=O)Nc1ccc(C#Cc2ccc(C(=O)N[C@H](C(=O)CO)[C@@H](C)O)cc2)cc1
InChIInChI=1S/C23H24N2O5/c1-3-21(29)24-19-12-8-17(9-13-19)5-4-16-6-10-18(11-7-16)23(30)25-22(15(2)27)20(28)14-26/h6-13,15,22,26-27H,3,14H2,1-2H3,(H,24,29)(H,25,30)/t15-,22+/m1/s1
InChIKeyUFFWXJXRLAIWSF-QRQCRPRQSA-N
XLogP1.48
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(propanoylamino)benzamide
CID 58342469
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-[di(propan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide
CID 58342952
4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58342663
4-[2-[4-[[2-[tert-butyl(methyl)amino]acetyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58342995
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]ethynyl]benzamide
CID 58342987
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(4-phenylbutanoylamino)phenyl]ethynyl]benzamide
CID 158918730
4-[2-[4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58343019
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(methanesulfonamido)phenyl]ethynyl]benzamide
CID 58343283
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide
CID 58343014
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-[3-(4-fluorophenyl)propanoylamino]phenyl]buta-1,3-diynyl]benzamide
CID 58343255
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-[methyl-[(2-methylphenyl)methyl]amino]acetyl]amino]phenyl]ethynyl]benzamide
CID 58343427
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]phenyl]ethynyl]benzamide
CID 58343066

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide?
The IUPAC name of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide (CID 58343351) is N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide.
What is the SMILES notation for N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide?
The canonical SMILES for N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide is CCC(=O)Nc1ccc(C#Cc2ccc(C(=O)N[C@H](C(=O)CO)[C@@H](C)O)cc2)cc1.
What is the InChIKey of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide?
The InChIKey is UFFWXJXRLAIWSF-QRQCRPRQSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-3-21(29)24-19-12-8-17(9-13-19)5-4-16-6-10-18(11-7-16)23(30)25-22(15(2)27)20(28)14-26/h6-13,15,22,26-27H,3,14H2,1-2H3,(H,24,29)(H,25,30)/t15-,22+/m1/s1.
What are the key properties of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide?
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide has a molecular weight of 408.45 g/mol, XLogP of 1.48, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide is sourced from PubChem (CID 58343351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).