[(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate

C20H18IN3O5 — CID 23948489

About [(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate

[(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate (PubChem CID 23948489) has the molecular formula C20H18IN3O5 and a molecular weight of 507.28 g/mol. Its IUPAC name is [(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
• PubChem CID: 23948489
• Molecular Formula: C20H18IN3O5
• Molecular Weight: 507.28 g/mol
• Exact Mass: 507.03
• IUPAC Name: [(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
• SMILES: C[C@@H](/C=C/C(=O)NO)[C@H](OC(=O)Nc1ccc(C#N)cc1)c1cc(I)ccc1O
• InChI: InChI=1S/C20H18IN3O5/c1-12(2-9-18(26)24-28)19(16-10-14(21)5-8-17(16)25)29-20(27)23-15-6-3-13(11-22)4-7-15/h2-10,12,19,25,28H,1H3,(H,23,27)(H,24,26)/b9-2+/t12-,19-/m0/s1
• InChIKey: UAZLGDVCFNVFLI-AVSRADNHSA-N
• XLogP: 3.86
• TPSA: 131.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.28
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate?

The IUPAC name of [(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate (CID 23948489) is [(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate.

What is the SMILES notation for [(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate?

The canonical SMILES for [(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate is C[C@@H](/C=C/C(=O)NO)[C@H](OC(=O)Nc1ccc(C#N)cc1)c1cc(I)ccc1O.

What is the InChIKey of [(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate?

The InChIKey is UAZLGDVCFNVFLI-AVSRADNHSA-N. The full InChI is InChI=1S/C20H18IN3O5/c1-12(2-9-18(26)24-28)19(16-10-14(21)5-8-17(16)25)29-20(27)23-15-6-3-13(11-22)4-7-15/h2-10,12,19,25,28H,1H3,(H,23,27)(H,24,26)/b9-2+/t12-,19-/m0/s1.

What are the key properties of [(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate?

[(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate has a molecular weight of 507.28 g/mol, XLogP of 3.86, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate is sourced from PubChem (CID 23948489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).