[(E,1R)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2,2-dimethyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate

C28H28BrN3O5 — CID 23920642

About [(E,1R)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2,2-dimethyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate

[(E,1R)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2,2-dimethyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate (PubChem CID 23920642) has the molecular formula C28H28BrN3O5 and a molecular weight of 566.45 g/mol. Its IUPAC name is [(E,1R)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2,2-dimethyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1R)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2,2-dimethyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
• PubChem CID: 23920642
• Molecular Formula: C28H28BrN3O5
• Molecular Weight: 566.45 g/mol
• Exact Mass: 565.12
• IUPAC Name: [(E,1R)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2,2-dimethyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
• SMILES: CC(=O)c1ccc(NC(=O)O[C@@H](c2cc(Br)ccc2O)C(C)(C)/C=C/C(=O)Nc2ccccc2N)cc1
• InChI: InChI=1S/C28H28BrN3O5/c1-17(33)18-8-11-20(12-9-18)31-27(36)37-26(21-16-19(29)10-13-24(21)34)28(2,3)15-14-25(35)32-23-7-5-4-6-22(23)30/h4-16,26,34H,30H2,1-3H3,(H,31,36)(H,32,35)/b15-14+/t26-/m0/s1
• InChIKey: QUIFLFDALZUYBT-BOMYWPOKSA-N
• XLogP: 6.45
• TPSA: 130.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.45
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,1R)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2,2-dimethyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate?

The IUPAC name of [(E,1R)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2,2-dimethyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate (CID 23920642) is [(E,1R)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2,2-dimethyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate.

What is the SMILES notation for [(E,1R)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2,2-dimethyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate?

The canonical SMILES for [(E,1R)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2,2-dimethyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate is CC(=O)c1ccc(NC(=O)O[C@@H](c2cc(Br)ccc2O)C(C)(C)/C=C/C(=O)Nc2ccccc2N)cc1.

What is the InChIKey of [(E,1R)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2,2-dimethyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate?

The InChIKey is QUIFLFDALZUYBT-BOMYWPOKSA-N. The full InChI is InChI=1S/C28H28BrN3O5/c1-17(33)18-8-11-20(12-9-18)31-27(36)37-26(21-16-19(29)10-13-24(21)34)28(2,3)15-14-25(35)32-23-7-5-4-6-22(23)30/h4-16,26,34H,30H2,1-3H3,(H,31,36)(H,32,35)/b15-14+/t26-/m0/s1.

What are the key properties of [(E,1R)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2,2-dimethyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate?

[(E,1R)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2,2-dimethyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate has a molecular weight of 566.45 g/mol, XLogP of 6.45, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2,2-dimethyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate is sourced from PubChem (CID 23920642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).