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

C26H23Br2N3O5 — CID 23778768

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

[(E,1R,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate (PubChem CID 23778768) has the molecular formula C26H23Br2N3O5 and a molecular weight of 617.29 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-benzoylcarbamate.

Molecular Properties

• Compound Name: [(E,1R,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
• PubChem CID: 23778768
• Molecular Formula: C26H23Br2N3O5
• Molecular Weight: 617.29 g/mol
• Exact Mass: 615.00
• IUPAC Name: [(E,1R,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
• SMILES: C[C@@H](/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)NC(=O)c1ccccc1)c1cc(Br)cc(Br)c1O
• InChI: InChI=1S/C26H23Br2N3O5/c1-15(11-12-22(32)30-21-10-6-5-9-20(21)29)24(18-13-17(27)14-19(28)23(18)33)36-26(35)31-25(34)16-7-3-2-4-8-16/h2-15,24,33H,29H2,1H3,(H,30,32)(H,31,34,35)/b12-11+/t15-,24+/m0/s1
• InChIKey: KMGFYFADBZKWSE-WVUFYRBESA-N
• XLogP: 5.94
• TPSA: 130.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.29
LogP ≤ 5	5.94
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,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate?

The IUPAC name of [(E,1R,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate (CID 23778768) is [(E,1R,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate.

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-benzoylcarbamate?

The canonical SMILES for [(E,1R,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate is C[C@@H](/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)NC(=O)c1ccccc1)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-benzoylcarbamate?

The InChIKey is KMGFYFADBZKWSE-WVUFYRBESA-N. The full InChI is InChI=1S/C26H23Br2N3O5/c1-15(11-12-22(32)30-21-10-6-5-9-20(21)29)24(18-13-17(27)14-19(28)23(18)33)36-26(35)31-25(34)16-7-3-2-4-8-16/h2-15,24,33H,29H2,1H3,(H,30,32)(H,31,34,35)/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-benzoylcarbamate?

[(E,1R,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate has a molecular weight of 617.29 g/mol, XLogP of 5.94, 7 rotatable bonds, 4 hydrogen bond donors, and 6 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-benzoylcarbamate is sourced from PubChem (CID 23778768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).