N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-(2-iodoethynyl)benzamide

C24H27IN2O5 — CID 22093679

About N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-(2-iodoethynyl)benzamide

N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-(2-iodoethynyl)benzamide (PubChem CID 22093679) has the molecular formula C24H27IN2O5 and a molecular weight of 550.39 g/mol. Its IUPAC name is N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-(2-iodoethynyl)benzamide.

Molecular Properties

• Compound Name: N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-(2-iodoethynyl)benzamide
• PubChem CID: 22093679
• Molecular Formula: C24H27IN2O5
• Molecular Weight: 550.39 g/mol
• Exact Mass: 550.10
• IUPAC Name: N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-(2-iodoethynyl)benzamide
• SMILES: CCOCOC[C@H](C[C@H](Cc1ccccc1)C(=O)NO)NC(=O)c1ccc(C#CI)cc1
• InChI: InChI=1S/C24H27IN2O5/c1-2-31-17-32-16-22(26-23(28)20-10-8-18(9-11-20)12-13-25)15-21(24(29)27-30)14-19-6-4-3-5-7-19/h3-11,21-22,30H,2,14-17H2,1H3,(H,26,28)(H,27,29)/t21-,22-/m0/s1
• InChIKey: BKMFOTIWDFJZIC-VXKWHMMOSA-N
• XLogP: 3.29
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.39
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-(2-iodoethynyl)benzamide?

The IUPAC name of N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-(2-iodoethynyl)benzamide (CID 22093679) is N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-(2-iodoethynyl)benzamide.

What is the SMILES notation for N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-(2-iodoethynyl)benzamide?

The canonical SMILES for N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-(2-iodoethynyl)benzamide is CCOCOC[C@H](C[C@H](Cc1ccccc1)C(=O)NO)NC(=O)c1ccc(C#CI)cc1.

What is the InChIKey of N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-(2-iodoethynyl)benzamide?

The InChIKey is BKMFOTIWDFJZIC-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H27IN2O5/c1-2-31-17-32-16-22(26-23(28)20-10-8-18(9-11-20)12-13-25)15-21(24(29)27-30)14-19-6-4-3-5-7-19/h3-11,21-22,30H,2,14-17H2,1H3,(H,26,28)(H,27,29)/t21-,22-/m0/s1.

What are the key properties of N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-(2-iodoethynyl)benzamide?

N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-(2-iodoethynyl)benzamide has a molecular weight of 550.39 g/mol, XLogP of 3.29, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-(2-iodoethynyl)benzamide is sourced from PubChem (CID 22093679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).