N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(5-sulfamoylthiophen-2-yl)buta-1,3-diynyl]benzamide

C20H20N4O5S2 — CID 59416915

About N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(5-sulfamoylthiophen-2-yl)buta-1,3-diynyl]benzamide

N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(5-sulfamoylthiophen-2-yl)buta-1,3-diynyl]benzamide (PubChem CID 59416915) has the molecular formula C20H20N4O5S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(5-sulfamoylthiophen-2-yl)buta-1,3-diynyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(5-sulfamoylthiophen-2-yl)buta-1,3-diynyl]benzamide
• PubChem CID: 59416915
• Molecular Formula: C20H20N4O5S2
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.09
• IUPAC Name: N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(5-sulfamoylthiophen-2-yl)buta-1,3-diynyl]benzamide
• SMILES: CC(C)(N)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(S(N)(=O)=O)s2)cc1)C(=O)NO
• InChI: InChI=1S/C20H20N4O5S2/c1-20(2,21)17(19(26)24-27)23-18(25)14-9-7-13(8-10-14)5-3-4-6-15-11-12-16(30-15)31(22,28)29/h7-12,17,27H,21H2,1-2H3,(H,23,25)(H,24,26)(H2,22,28,29)/t17-/m1/s1
• InChIKey: ZDGBZQLUBJPQDE-QGZVFWFLSA-N
• XLogP: 0.14
• TPSA: 164.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(5-sulfamoylthiophen-2-yl)buta-1,3-diynyl]benzamide?

The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(5-sulfamoylthiophen-2-yl)buta-1,3-diynyl]benzamide (CID 59416915) is N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(5-sulfamoylthiophen-2-yl)buta-1,3-diynyl]benzamide.

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

The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(5-sulfamoylthiophen-2-yl)buta-1,3-diynyl]benzamide is CC(C)(N)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(S(N)(=O)=O)s2)cc1)C(=O)NO.

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

The InChIKey is ZDGBZQLUBJPQDE-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20N4O5S2/c1-20(2,21)17(19(26)24-27)23-18(25)14-9-7-13(8-10-14)5-3-4-6-15-11-12-16(30-15)31(22,28)29/h7-12,17,27H,21H2,1-2H3,(H,23,25)(H,24,26)(H2,22,28,29)/t17-/m1/s1.

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

N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(5-sulfamoylthiophen-2-yl)buta-1,3-diynyl]benzamide has a molecular weight of 460.54 g/mol, XLogP of 0.14, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(5-sulfamoylthiophen-2-yl)buta-1,3-diynyl]benzamide is sourced from PubChem (CID 59416915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).