4-[4-(4-formylphenyl)buta-1,3-diynyl]-N-[(3R)-1-(methoxyamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]benzamide

C27H28N2O5 — CID 59697262

IUPAC4-[4-(4-formylphenyl)buta-1,3-diynyl]-N-[(3R)-1-(methoxyamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]benzamide
SMILESCONC(=O)C(NC(=O)c1ccc(C#CC#Cc2ccc(C=O)cc2)cc1)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C27H28N2O5/c1-19(34-27(2,3)4)24(26(32)29-33-5)28-25(31)23-16-14-21(15-17-23)9-7-6-8-20-10-12-22(18-30)13-11-20/h10-19,24H,1-5H3,(H,28,31)(H,29,32)/t19-,24?/m1/s1
InChIKeySQDLSESNDJUANT-PHSANKKPSA-N
MW460.53 g/mol
LogP2.88
Rot. Bonds7

About 4-[4-(4-formylphenyl)buta-1,3-diynyl]-N-[(3R)-1-(methoxyamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]benzamide

4-[4-(4-formylphenyl)buta-1,3-diynyl]-N-[(3R)-1-(methoxyamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]benzamide (PubChem CID 59697262) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 4-[4-(4-formylphenyl)buta-1,3-diynyl]-N-[(3R)-1-(methoxyamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-[4-(4-formylphenyl)buta-1,3-diynyl]-N-[(3R)-1-(methoxyamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]benzamide
PubChem CID59697262
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name4-[4-(4-formylphenyl)buta-1,3-diynyl]-N-[(3R)-1-(methoxyamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]benzamide
SMILESCONC(=O)C(NC(=O)c1ccc(C#CC#Cc2ccc(C=O)cc2)cc1)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C27H28N2O5/c1-19(34-27(2,3)4)24(26(32)29-33-5)28-25(31)23-16-14-21(15-17-23)9-7-6-8-20-10-12-22(18-30)13-11-20/h10-19,24H,1-5H3,(H,28,31)(H,29,32)/t19-,24?/m1/s1
InChIKeySQDLSESNDJUANT-PHSANKKPSA-N
XLogP2.88
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(4-formylphenyl)buta-1,3-diynyl]-N-[(2S,3R)-1-(methoxyamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]benzamide;N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]benzamide;morpholine
CID 158900751
4-(4-formylphenyl)-N-[3-hydroxy-1-(methoxyamino)-1-oxobutan-2-yl]benzamide
CID 87199516
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide
CID 25165077
(2S,3R)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 87084915
methyl 3-hydroxy-2-[[4-(6-hydroxyhexa-1,3-diynyl)benzoyl]amino]butanoate
CID 118161282
methyl (2S,3R)-2-[[4-(2-bromoethynyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 118161235
methyl 2-[[[4-[(E)-4-(4-formylphenyl)but-3-en-1-ynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate
CID 142766686
4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoyl]amino]butanoate
CID 162151722
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide
CID 59417401
methyl (2R,3R)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]-3-hydroxybutanoate
CID 130347727
4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58342844
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5R)-5-hydroxyhexa-1,3-diynyl]benzamide;hydroxylamine;methyl (2S)-3-amino-2-[[4-[(5R)-5-hydroxyhexa-1,3-diynyl]benzoyl]amino]-3-methylbutanoate
CID 161211945

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-formylphenyl)buta-1,3-diynyl]-N-[(3R)-1-(methoxyamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-[4-(4-formylphenyl)buta-1,3-diynyl]-N-[(3R)-1-(methoxyamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]benzamide (CID 59697262) is 4-[4-(4-formylphenyl)buta-1,3-diynyl]-N-[(3R)-1-(methoxyamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-[4-(4-formylphenyl)buta-1,3-diynyl]-N-[(3R)-1-(methoxyamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-[4-(4-formylphenyl)buta-1,3-diynyl]-N-[(3R)-1-(methoxyamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]benzamide is CONC(=O)C(NC(=O)c1ccc(C#CC#Cc2ccc(C=O)cc2)cc1)[C@@H](C)OC(C)(C)C.
What is the InChIKey of 4-[4-(4-formylphenyl)buta-1,3-diynyl]-N-[(3R)-1-(methoxyamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]benzamide?
The InChIKey is SQDLSESNDJUANT-PHSANKKPSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-19(34-27(2,3)4)24(26(32)29-33-5)28-25(31)23-16-14-21(15-17-23)9-7-6-8-20-10-12-22(18-30)13-11-20/h10-19,24H,1-5H3,(H,28,31)(H,29,32)/t19-,24?/m1/s1.
What are the key properties of 4-[4-(4-formylphenyl)buta-1,3-diynyl]-N-[(3R)-1-(methoxyamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]benzamide?
4-[4-(4-formylphenyl)buta-1,3-diynyl]-N-[(3R)-1-(methoxyamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]benzamide has a molecular weight of 460.53 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-formylphenyl)buta-1,3-diynyl]-N-[(3R)-1-(methoxyamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 59697262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).