N-[(2S)-1-(hydroxyamino)-3-(1H-imidazol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide

C22H25N5O4 — CID 118161243

About N-[(2S)-1-(hydroxyamino)-3-(1H-imidazol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide

N-[(2S)-1-(hydroxyamino)-3-(1H-imidazol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide (PubChem CID 118161243) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is N-[(2S)-1-(hydroxyamino)-3-(1H-imidazol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(hydroxyamino)-3-(1H-imidazol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide
• PubChem CID: 118161243
• Molecular Formula: C22H25N5O4
• Molecular Weight: 423.47 g/mol
• Exact Mass: 423.19
• IUPAC Name: N-[(2S)-1-(hydroxyamino)-3-(1H-imidazol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide
• SMILES: CC(C)(NCc1cnc[nH]1)[C@H](NC(=O)c1ccc(C#CC#CCCO)cc1)C(=O)NO
• InChI: InChI=1S/C22H25N5O4/c1-22(2,25-14-18-13-23-15-24-18)19(21(30)27-31)26-20(29)17-10-8-16(9-11-17)7-5-3-4-6-12-28/h8-11,13,15,19,25,28,31H,6,12,14H2,1-2H3,(H,23,24)(H,26,29)(H,27,30)/t19-/m1/s1
• InChIKey: XTUKEQQLTXRRKZ-LJQANCHMSA-N
• XLogP: 0.32
• TPSA: 139.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.47
LogP ≤ 5	0.32
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-[(2S)-1-(hydroxyamino)-3-(1H-imidazol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide?

The IUPAC name of N-[(2S)-1-(hydroxyamino)-3-(1H-imidazol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide (CID 118161243) is N-[(2S)-1-(hydroxyamino)-3-(1H-imidazol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide.

What is the SMILES notation for N-[(2S)-1-(hydroxyamino)-3-(1H-imidazol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide?

The canonical SMILES for N-[(2S)-1-(hydroxyamino)-3-(1H-imidazol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide is CC(C)(NCc1cnc[nH]1)[C@H](NC(=O)c1ccc(C#CC#CCCO)cc1)C(=O)NO.

What is the InChIKey of N-[(2S)-1-(hydroxyamino)-3-(1H-imidazol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide?

The InChIKey is XTUKEQQLTXRRKZ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-22(2,25-14-18-13-23-15-24-18)19(21(30)27-31)26-20(29)17-10-8-16(9-11-17)7-5-3-4-6-12-28/h8-11,13,15,19,25,28,31H,6,12,14H2,1-2H3,(H,23,24)(H,26,29)(H,27,30)/t19-/m1/s1.

What are the key properties of N-[(2S)-1-(hydroxyamino)-3-(1H-imidazol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide?

N-[(2S)-1-(hydroxyamino)-3-(1H-imidazol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide has a molecular weight of 423.47 g/mol, XLogP of 0.32, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(hydroxyamino)-3-(1H-imidazol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide is sourced from PubChem (CID 118161243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).