N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(5,6-dihydroxy-5-methylhexa-1,3-diynyl)benzamide

C19H23N3O5 — CID 118161217

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

N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(5,6-dihydroxy-5-methylhexa-1,3-diynyl)benzamide (PubChem CID 118161217) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(5,6-dihydroxy-5-methylhexa-1,3-diynyl)benzamide.

Molecular Properties

• Compound Name: N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(5,6-dihydroxy-5-methylhexa-1,3-diynyl)benzamide
• PubChem CID: 118161217
• Molecular Formula: C19H23N3O5
• Molecular Weight: 373.41 g/mol
• Exact Mass: 373.16
• IUPAC Name: N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(5,6-dihydroxy-5-methylhexa-1,3-diynyl)benzamide
• SMILES: CC(O)(C#CC#Cc1ccc(C(=O)NC(C(=O)NO)C(C)(C)N)cc1)CO
• InChI: InChI=1S/C19H23N3O5/c1-18(2,20)15(17(25)22-27)21-16(24)14-9-7-13(8-10-14)6-4-5-11-19(3,26)12-23/h7-10,15,23,26-27H,12,20H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: OLNQVHDSLIBFEK-UHFFFAOYSA-N
• XLogP: -0.87
• TPSA: 144.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	373.41
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(5,6-dihydroxy-5-methylhexa-1,3-diynyl)benzamide?

The IUPAC name of N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(5,6-dihydroxy-5-methylhexa-1,3-diynyl)benzamide (CID 118161217) is N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(5,6-dihydroxy-5-methylhexa-1,3-diynyl)benzamide.

What is the SMILES notation for N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(5,6-dihydroxy-5-methylhexa-1,3-diynyl)benzamide?

The canonical SMILES for N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(5,6-dihydroxy-5-methylhexa-1,3-diynyl)benzamide is CC(O)(C#CC#Cc1ccc(C(=O)NC(C(=O)NO)C(C)(C)N)cc1)CO.

What is the InChIKey of N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(5,6-dihydroxy-5-methylhexa-1,3-diynyl)benzamide?

The InChIKey is OLNQVHDSLIBFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-18(2,20)15(17(25)22-27)21-16(24)14-9-7-13(8-10-14)6-4-5-11-19(3,26)12-23/h7-10,15,23,26-27H,12,20H2,1-3H3,(H,21,24)(H,22,25).

What are the key properties of N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(5,6-dihydroxy-5-methylhexa-1,3-diynyl)benzamide?

N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(5,6-dihydroxy-5-methylhexa-1,3-diynyl)benzamide has a molecular weight of 373.41 g/mol, XLogP of -0.87, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(5,6-dihydroxy-5-methylhexa-1,3-diynyl)benzamide is sourced from PubChem (CID 118161217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).