2-[[4-(5,6-dihydroxyhexa-1,3-diynyl)benzoyl]amino]-N-hydroxy-N'-methylpropanediamide

C17H17N3O6 — CID 118659416

IUPAC2-[[4-(5,6-dihydroxyhexa-1,3-diynyl)benzoyl]amino]-N-hydroxy-N'-methylpropanediamide
SMILESCNC(=O)C(NC(=O)c1ccc(C#CC#CC(O)CO)cc1)C(=O)NO
InChIInChI=1S/C17H17N3O6/c1-18-16(24)14(17(25)20-26)19-15(23)12-8-6-11(7-9-12)4-2-3-5-13(22)10-21/h6-9,13-14,21-22,26H,10H2,1H3,(H,18,24)(H,19,23)(H,20,25)
InChIKeyBJYMEIJHKLSUAA-UHFFFAOYSA-N
MW359.34 g/mol
LogP-2.26
Rot. Bonds5

About 2-[[4-(5,6-dihydroxyhexa-1,3-diynyl)benzoyl]amino]-N-hydroxy-N'-methylpropanediamide

2-[[4-(5,6-dihydroxyhexa-1,3-diynyl)benzoyl]amino]-N-hydroxy-N'-methylpropanediamide (PubChem CID 118659416) has the molecular formula C17H17N3O6 and a molecular weight of 359.34 g/mol. Its IUPAC name is 2-[[4-(5,6-dihydroxyhexa-1,3-diynyl)benzoyl]amino]-N-hydroxy-N'-methylpropanediamide.

Molecular Properties

Compound Name2-[[4-(5,6-dihydroxyhexa-1,3-diynyl)benzoyl]amino]-N-hydroxy-N'-methylpropanediamide
PubChem CID118659416
Molecular FormulaC17H17N3O6
Molecular Weight359.34 g/mol
Exact Mass359.11
IUPAC Name2-[[4-(5,6-dihydroxyhexa-1,3-diynyl)benzoyl]amino]-N-hydroxy-N'-methylpropanediamide
SMILESCNC(=O)C(NC(=O)c1ccc(C#CC#CC(O)CO)cc1)C(=O)NO
InChIInChI=1S/C17H17N3O6/c1-18-16(24)14(17(25)20-26)19-15(23)12-8-6-11(7-9-12)4-2-3-5-13(22)10-21/h6-9,13-14,21-22,26H,10H2,1H3,(H,18,24)(H,19,23)(H,20,25)
InChIKeyBJYMEIJHKLSUAA-UHFFFAOYSA-N
XLogP-2.26
TPSA147.99 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.34
LogP ≤ 5-2.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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'}

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Related Compounds

4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[1-(hydroxyamino)-3-methyl-3-(methylamino)-1-oxobutan-2-yl]benzamide
CID 118161276
4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 118161145
N-hydroxy-2-[[4-(4-hydroxy-3-methoxybut-1-ynyl)benzoyl]amino]-N'-methylpropanediamide
CID 130207676
4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]benzamide
CID 147516799
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
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide
CID 59698091
N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(5,6-dihydroxy-5-methylhexa-1,3-diynyl)benzamide
CID 118161217
4-[4-[4-(ethylaminomethyl)phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59698197
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide
CID 59417401
4-[4-[4-[[2-(2-hydroxyethylamino)acetyl]amino]phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59698282
N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[5-(hydroxymethyl)thiophen-2-yl]ethynyl]benzamide
CID 155407311
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide
CID 25165077

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5,6-dihydroxyhexa-1,3-diynyl)benzoyl]amino]-N-hydroxy-N'-methylpropanediamide?
The IUPAC name of 2-[[4-(5,6-dihydroxyhexa-1,3-diynyl)benzoyl]amino]-N-hydroxy-N'-methylpropanediamide (CID 118659416) is 2-[[4-(5,6-dihydroxyhexa-1,3-diynyl)benzoyl]amino]-N-hydroxy-N'-methylpropanediamide.
What is the SMILES notation for 2-[[4-(5,6-dihydroxyhexa-1,3-diynyl)benzoyl]amino]-N-hydroxy-N'-methylpropanediamide?
The canonical SMILES for 2-[[4-(5,6-dihydroxyhexa-1,3-diynyl)benzoyl]amino]-N-hydroxy-N'-methylpropanediamide is CNC(=O)C(NC(=O)c1ccc(C#CC#CC(O)CO)cc1)C(=O)NO.
What is the InChIKey of 2-[[4-(5,6-dihydroxyhexa-1,3-diynyl)benzoyl]amino]-N-hydroxy-N'-methylpropanediamide?
The InChIKey is BJYMEIJHKLSUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6/c1-18-16(24)14(17(25)20-26)19-15(23)12-8-6-11(7-9-12)4-2-3-5-13(22)10-21/h6-9,13-14,21-22,26H,10H2,1H3,(H,18,24)(H,19,23)(H,20,25).
What are the key properties of 2-[[4-(5,6-dihydroxyhexa-1,3-diynyl)benzoyl]amino]-N-hydroxy-N'-methylpropanediamide?
2-[[4-(5,6-dihydroxyhexa-1,3-diynyl)benzoyl]amino]-N-hydroxy-N'-methylpropanediamide has a molecular weight of 359.34 g/mol, XLogP of -2.26, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5,6-dihydroxyhexa-1,3-diynyl)benzoyl]amino]-N-hydroxy-N'-methylpropanediamide is sourced from PubChem (CID 118659416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).