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

C19H18BrIN2O5 — CID 23749800

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

[(E,1S,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate (PubChem CID 23749800) has the molecular formula C19H18BrIN2O5 and a molecular weight of 561.17 g/mol. Its IUPAC name is [(E,1S,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1S,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
• PubChem CID: 23749800
• Molecular Formula: C19H18BrIN2O5
• Molecular Weight: 561.17 g/mol
• Exact Mass: 559.94
• IUPAC Name: [(E,1S,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
• SMILES: C[C@H](/C=C/C(=O)NO)[C@H](OC(=O)Nc1ccc(Br)cc1)c1cc(I)ccc1O
• InChI: InChI=1S/C19H18BrIN2O5/c1-11(2-9-17(25)23-27)18(15-10-13(21)5-8-16(15)24)28-19(26)22-14-6-3-12(20)4-7-14/h2-11,18,24,27H,1H3,(H,22,26)(H,23,25)/b9-2+/t11-,18+/m1/s1
• InChIKey: YPOOCKHWHUHEMQ-ZBPPHEQHSA-N
• XLogP: 4.75
• TPSA: 107.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.17
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate?

The IUPAC name of [(E,1S,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate (CID 23749800) is [(E,1S,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate.

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

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

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

The InChIKey is YPOOCKHWHUHEMQ-ZBPPHEQHSA-N. The full InChI is InChI=1S/C19H18BrIN2O5/c1-11(2-9-17(25)23-27)18(15-10-13(21)5-8-16(15)24)28-19(26)22-14-6-3-12(20)4-7-14/h2-11,18,24,27H,1H3,(H,22,26)(H,23,25)/b9-2+/t11-,18+/m1/s1.

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

[(E,1S,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate has a molecular weight of 561.17 g/mol, XLogP of 4.75, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1S,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate is sourced from PubChem (CID 23749800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).