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

C23H25N3O5 — CID 58342663

IUPAC4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
SMILESC[C@H](N)C(=O)Nc1ccc(C#Cc2ccc(C(=O)N[C@H](C(=O)CO)[C@@H](C)O)cc2)cc1
InChIInChI=1S/C23H25N3O5/c1-14(24)22(30)25-19-11-7-17(8-12-19)4-3-16-5-9-18(10-6-16)23(31)26-21(15(2)28)20(29)13-27/h5-12,14-15,21,27-28H,13,24H2,1-2H3,(H,25,30)(H,26,31)/t14-,15+,21-/m0/s1
InChIKeyCPPFQWXQVNYOJX-ZSDSOXJFSA-N
MW423.47 g/mol
LogP0.41
Rot. Bonds7

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

4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide (PubChem CID 58342663) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide.

Molecular Properties

Compound Name4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
PubChem CID58342663
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
SMILESC[C@H](N)C(=O)Nc1ccc(C#Cc2ccc(C(=O)N[C@H](C(=O)CO)[C@@H](C)O)cc2)cc1
InChIInChI=1S/C23H25N3O5/c1-14(24)22(30)25-19-11-7-17(8-12-19)4-3-16-5-9-18(10-6-16)23(31)26-21(15(2)28)20(29)13-27/h5-12,14-15,21,27-28H,13,24H2,1-2H3,(H,25,30)(H,26,31)/t14-,15+,21-/m0/s1
InChIKeyCPPFQWXQVNYOJX-ZSDSOXJFSA-N
XLogP0.41
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 50.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(propanoylamino)phenyl]ethynyl]benzamide
CID 58343351
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
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(methanesulfonamido)phenyl]ethynyl]benzamide
CID 58343283
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
4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58342844
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(propanoylamino)benzamide
CID 58342469
4-[2-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
CID 159026636
4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(2R)-3-ethylsulfinyl-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87199372
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(4-phenylbutanoylamino)phenyl]ethynyl]benzamide
CID 158918730
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-[4-[4-(hydroxymethyl)phenyl]buta-1,3-diynyl]benzamide
CID 158152526

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide?
The IUPAC name of 4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide (CID 58342663) is 4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide.
What is the SMILES notation for 4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide?
The canonical SMILES for 4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide is C[C@H](N)C(=O)Nc1ccc(C#Cc2ccc(C(=O)N[C@H](C(=O)CO)[C@@H](C)O)cc2)cc1.
What is the InChIKey of 4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide?
The InChIKey is CPPFQWXQVNYOJX-ZSDSOXJFSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-14(24)22(30)25-19-11-7-17(8-12-19)4-3-16-5-9-18(10-6-16)23(31)26-21(15(2)28)20(29)13-27/h5-12,14-15,21,27-28H,13,24H2,1-2H3,(H,25,30)(H,26,31)/t14-,15+,21-/m0/s1.
What are the key properties of 4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide?
4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide has a molecular weight of 423.47 g/mol, XLogP of 0.41, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide is sourced from PubChem (CID 58342663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).