4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[1-(hydroxyamino)-3-methyl-3-(methylamino)-1-oxobutan-2-yl]benzamide

C19H23N3O5 — CID 118161276

IUPAC4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[1-(hydroxyamino)-3-methyl-3-(methylamino)-1-oxobutan-2-yl]benzamide
SMILESCNC(C)(C)C(NC(=O)c1ccc(C#CC#CC(O)CO)cc1)C(=O)NO
InChIInChI=1S/C19H23N3O5/c1-19(2,20-3)16(18(26)22-27)21-17(25)14-10-8-13(9-11-14)6-4-5-7-15(24)12-23/h8-11,15-16,20,23-24,27H,12H2,1-3H3,(H,21,25)(H,22,26)
InChIKeyOXLMDVHVNZGKDI-UHFFFAOYSA-N
MW373.41 g/mol
LogP-1.00
Rot. Bonds6

About 4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[1-(hydroxyamino)-3-methyl-3-(methylamino)-1-oxobutan-2-yl]benzamide

4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[1-(hydroxyamino)-3-methyl-3-(methylamino)-1-oxobutan-2-yl]benzamide (PubChem CID 118161276) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is 4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[1-(hydroxyamino)-3-methyl-3-(methylamino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[1-(hydroxyamino)-3-methyl-3-(methylamino)-1-oxobutan-2-yl]benzamide
PubChem CID118161276
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Name4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[1-(hydroxyamino)-3-methyl-3-(methylamino)-1-oxobutan-2-yl]benzamide
SMILESCNC(C)(C)C(NC(=O)c1ccc(C#CC#CC(O)CO)cc1)C(=O)NO
InChIInChI=1S/C19H23N3O5/c1-19(2,20-3)16(18(26)22-27)21-17(25)14-10-8-13(9-11-14)6-4-5-7-15(24)12-23/h8-11,15-16,20,23-24,27H,12H2,1-3H3,(H,21,25)(H,22,26)
InChIKeyOXLMDVHVNZGKDI-UHFFFAOYSA-N
XLogP-1.00
TPSA130.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.41
LogP ≤ 5-1.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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-(5,6-dihydroxyhexa-1,3-diynyl)-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 118161145
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide;N-[(2S)-1-(hydroxyamino)-3-methyl-3-(methylamino)-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide
CID 158495577
2-[[4-(5,6-dihydroxyhexa-1,3-diynyl)benzoyl]amino]-N-hydroxy-N'-methylpropanediamide
CID 118659416
N-[(3S)-1-hydroxy-4-methyl-4-(methylamino)-2-oxopentan-3-yl]-4-(5-hydroxypenta-1,3-diynyl)benzamide
CID 159795250
N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(5,6-dihydroxy-5-methylhexa-1,3-diynyl)benzamide
CID 118161217
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
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide
CID 71466518
N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide
CID 59417202
4-[4-[4-[[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]benzoic acid
CID 87085086
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(hydroxymethyl)cyclohexyl]buta-1,3-diynyl]benzamide
CID 71465574
acetaldehyde;N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide;N-[(2S)-3-(ethylamino)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide
CID 161192194
N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[4-(4-hydroxyphenyl)buta-1,3-diynyl]benzamide
CID 87084841

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[1-(hydroxyamino)-3-methyl-3-(methylamino)-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[1-(hydroxyamino)-3-methyl-3-(methylamino)-1-oxobutan-2-yl]benzamide (CID 118161276) is 4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[1-(hydroxyamino)-3-methyl-3-(methylamino)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[1-(hydroxyamino)-3-methyl-3-(methylamino)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[1-(hydroxyamino)-3-methyl-3-(methylamino)-1-oxobutan-2-yl]benzamide is CNC(C)(C)C(NC(=O)c1ccc(C#CC#CC(O)CO)cc1)C(=O)NO.
What is the InChIKey of 4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[1-(hydroxyamino)-3-methyl-3-(methylamino)-1-oxobutan-2-yl]benzamide?
The InChIKey is OXLMDVHVNZGKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-19(2,20-3)16(18(26)22-27)21-17(25)14-10-8-13(9-11-14)6-4-5-7-15(24)12-23/h8-11,15-16,20,23-24,27H,12H2,1-3H3,(H,21,25)(H,22,26).
What are the key properties of 4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[1-(hydroxyamino)-3-methyl-3-(methylamino)-1-oxobutan-2-yl]benzamide?
4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[1-(hydroxyamino)-3-methyl-3-(methylamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 373.41 g/mol, XLogP of -1.00, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[1-(hydroxyamino)-3-methyl-3-(methylamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 118161276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).