[(E,1R,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-acetylphenyl)carbamate

C26H23IN2O7 — CID 23948504

About [(E,1R,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-acetylphenyl)carbamate

[(E,1R,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-acetylphenyl)carbamate (PubChem CID 23948504) has the molecular formula C26H23IN2O7 and a molecular weight of 602.38 g/mol. Its IUPAC name is [(E,1R,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-acetylphenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1R,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-acetylphenyl)carbamate
• PubChem CID: 23948504
• Molecular Formula: C26H23IN2O7
• Molecular Weight: 602.38 g/mol
• Exact Mass: 602.05
• IUPAC Name: [(E,1R,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-acetylphenyl)carbamate
• SMILES: CC(=O)c1ccc(NC(=O)O[C@H](c2cc(I)ccc2O)[C@@H](/C=C/C(=O)NO)Oc2ccccc2)cc1
• InChI: InChI=1S/C26H23IN2O7/c1-16(30)17-7-10-19(11-8-17)28-26(33)36-25(21-15-18(27)9-12-22(21)31)23(13-14-24(32)29-34)35-20-5-3-2-4-6-20/h2-15,23,25,31,34H,1H3,(H,28,33)(H,29,32)/b14-13+/t23-,25-/m1/s1
• InChIKey: UHAVBQMPCWBZLD-HGJZCRRWSA-N
• XLogP: 5.00
• TPSA: 134.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.38
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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,1R,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-acetylphenyl)carbamate?

The IUPAC name of [(E,1R,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-acetylphenyl)carbamate (CID 23948504) is [(E,1R,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-acetylphenyl)carbamate.

What is the SMILES notation for [(E,1R,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-acetylphenyl)carbamate?

The canonical SMILES for [(E,1R,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-acetylphenyl)carbamate is CC(=O)c1ccc(NC(=O)O[C@H](c2cc(I)ccc2O)[C@@H](/C=C/C(=O)NO)Oc2ccccc2)cc1.

What is the InChIKey of [(E,1R,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-acetylphenyl)carbamate?

The InChIKey is UHAVBQMPCWBZLD-HGJZCRRWSA-N. The full InChI is InChI=1S/C26H23IN2O7/c1-16(30)17-7-10-19(11-8-17)28-26(33)36-25(21-15-18(27)9-12-22(21)31)23(13-14-24(32)29-34)35-20-5-3-2-4-6-20/h2-15,23,25,31,34H,1H3,(H,28,33)(H,29,32)/b14-13+/t23-,25-/m1/s1.

What are the key properties of [(E,1R,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-acetylphenyl)carbamate?

[(E,1R,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-acetylphenyl)carbamate has a molecular weight of 602.38 g/mol, XLogP of 5.00, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-acetylphenyl)carbamate is sourced from PubChem (CID 23948504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).