[(E,1R,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate

C25H23Br2N3O4 — CID 23836437

About [(E,1R,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate

[(E,1R,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate (PubChem CID 23836437) has the molecular formula C25H23Br2N3O4 and a molecular weight of 589.28 g/mol. Its IUPAC name is [(E,1R,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate.

Molecular Properties

• Compound Name: [(E,1R,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate
• PubChem CID: 23836437
• Molecular Formula: C25H23Br2N3O4
• Molecular Weight: 589.28 g/mol
• Exact Mass: 587.01
• IUPAC Name: [(E,1R,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate
• SMILES: C[C@@H](/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)Nc1ccccc1)c1cc(Br)cc(Br)c1O
• InChI: InChI=1S/C25H23Br2N3O4/c1-15(11-12-22(31)30-21-10-6-5-9-20(21)28)24(18-13-16(26)14-19(27)23(18)32)34-25(33)29-17-7-3-2-4-8-17/h2-15,24,32H,28H2,1H3,(H,29,33)(H,30,31)/b12-11+/t15-,24+/m0/s1
• InChIKey: XZZZLBMIVBCBGU-WVUFYRBESA-N
• XLogP: 6.62
• TPSA: 113.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.28
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate?

The IUPAC name of [(E,1R,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate (CID 23836437) is [(E,1R,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate.

What is the SMILES notation for [(E,1R,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate?

The canonical SMILES for [(E,1R,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate is C[C@@H](/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)Nc1ccccc1)c1cc(Br)cc(Br)c1O.

What is the InChIKey of [(E,1R,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate?

The InChIKey is XZZZLBMIVBCBGU-WVUFYRBESA-N. The full InChI is InChI=1S/C25H23Br2N3O4/c1-15(11-12-22(31)30-21-10-6-5-9-20(21)28)24(18-13-16(26)14-19(27)23(18)32)34-25(33)29-17-7-3-2-4-8-17/h2-15,24,32H,28H2,1H3,(H,29,33)(H,30,31)/b12-11+/t15-,24+/m0/s1.

What are the key properties of [(E,1R,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate?

[(E,1R,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate has a molecular weight of 589.28 g/mol, XLogP of 6.62, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate is sourced from PubChem (CID 23836437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).