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

C57H64N6O11 — CID 158900751

IUPAC4-[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
SMILESC1COCCN1.CC(O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO.CONC(=O)[C@@H](NC(=O)c1ccc(C#CC#Cc2ccc(C=O)cc2)cc1)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C27H28N2O5.C26H27N3O5.C4H9NO/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;1-19(30)24(26(32)28-33)27-25(31)23-12-10-21(11-13-23)5-3-2-4-20-6-8-22(9-7-20)18-29-14-16-34-17-15-29;1-3-6-4-2-5-1/h10-19,24H,1-5H3,(H,28,31)(H,29,32);6-13,19,24,30,33H,14-18H2,1H3,(H,27,31)(H,28,32);5H,1-4H2/t19-,24+;19?,24-;/m10./s1
InChIKeyJFKIWEAMCRIKHF-WNQVDKMVSA-N
MW1009.17 g/mol
LogP3.39
Rot. Bonds13

About 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

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 (PubChem CID 158900751) has the molecular formula C57H64N6O11 and a molecular weight of 1009.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID158900751
Molecular FormulaC57H64N6O11
Molecular Weight1009.17 g/mol
Exact Mass1008.46
IUPAC Name4-[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
SMILESC1COCCN1.CC(O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO.CONC(=O)[C@@H](NC(=O)c1ccc(C#CC#Cc2ccc(C=O)cc2)cc1)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C27H28N2O5.C26H27N3O5.C4H9NO/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;1-19(30)24(26(32)28-33)27-25(31)23-12-10-21(11-13-23)5-3-2-4-20-6-8-22(9-7-20)18-29-14-16-34-17-15-29;1-3-6-4-2-5-1/h10-19,24H,1-5H3,(H,28,31)(H,29,32);6-13,19,24,30,33H,14-18H2,1H3,(H,27,31)(H,28,32);5H,1-4H2/t19-,24+;19?,24-;/m10./s1
InChIKeyJFKIWEAMCRIKHF-WNQVDKMVSA-N
XLogP3.39
TPSA226.12 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.17
LogP ≤ 53.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 87684440
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
4-[(Z)-3-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59417031
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-[(2S,3S)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 59417115
N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[5-(morpholin-4-ylmethyl)thiophen-2-yl]buta-1,3-diynyl]benzamide
CID 155407108
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide
CID 89048229
N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(morpholin-4-ylmethyl)phenyl]piperazin-1-yl]benzamide
CID 91504815
N-[(2S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]benzamide
CID 87084906
N-[(2S)-1-(hydroxyamino)-3-methyl-1-oxopentan-2-yl]-4-[(E)-5-[4-(morpholin-4-ylmethyl)phenyl]pent-2-en-4-yn-2-yl]benzamide
CID 163588339
4-ethynylbenzonitrile;4-[2-(4-formylphenyl)ethynyl]benzonitrile;N-[(1S)-2-(hydroxyamino)-2-oxo-1-phenylethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide;4-iodobenzaldehyde;methyl (2S)-2-amino-2-phenylacetate;methyl (2S)-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-2-phenylacetate;morpholine;4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzoic acid;4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzonitrile
CID 159172238

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1COCCN1.CC(O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO.CONC(=O)[C@@H](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-[(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?
The InChIKey is JFKIWEAMCRIKHF-WNQVDKMVSA-N. The full InChI is InChI=1S/C27H28N2O5.C26H27N3O5.C4H9NO/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;1-19(30)24(26(32)28-33)27-25(31)23-12-10-21(11-13-23)5-3-2-4-20-6-8-22(9-7-20)18-29-14-16-34-17-15-29;1-3-6-4-2-5-1/h10-19,24H,1-5H3,(H,28,31)(H,29,32);6-13,19,24,30,33H,14-18H2,1H3,(H,27,31)(H,28,32);5H,1-4H2/t19-,24+;19?,24-;/m10./s1.
What are the key properties of 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?
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 has a molecular weight of 1009.17 g/mol, XLogP of 3.39, 13 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158900751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).