[(E,1R)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate

C27H27Br2N3O4 — CID 23807774

About [(E,1R)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate

[(E,1R)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate (PubChem CID 23807774) has the molecular formula C27H27Br2N3O4 and a molecular weight of 617.34 g/mol. Its IUPAC name is [(E,1R)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1R)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate
• PubChem CID: 23807774
• Molecular Formula: C27H27Br2N3O4
• Molecular Weight: 617.34 g/mol
• Exact Mass: 615.04
• IUPAC Name: [(E,1R)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate
• SMILES: Cc1ccc(NC(=O)O[C@H](CCC/C=C/C(=O)Nc2ccccc2N)c2cc(Br)cc(Br)c2O)cc1
• InChI: InChI=1S/C27H27Br2N3O4/c1-17-11-13-19(14-12-17)31-27(35)36-24(20-15-18(28)16-21(29)26(20)34)9-3-2-4-10-25(33)32-23-8-6-5-7-22(23)30/h4-8,10-16,24,34H,2-3,9,30H2,1H3,(H,31,35)(H,32,33)/b10-4+/t24-/m1/s1
• InChIKey: MJJCUKHLFHYBAG-RPXNDYEYSA-N
• XLogP: 7.46
• TPSA: 113.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.34
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate?

The IUPAC name of [(E,1R)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate (CID 23807774) is [(E,1R)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate.

What is the SMILES notation for [(E,1R)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate?

The canonical SMILES for [(E,1R)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate is Cc1ccc(NC(=O)O[C@H](CCC/C=C/C(=O)Nc2ccccc2N)c2cc(Br)cc(Br)c2O)cc1.

What is the InChIKey of [(E,1R)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate?

The InChIKey is MJJCUKHLFHYBAG-RPXNDYEYSA-N. The full InChI is InChI=1S/C27H27Br2N3O4/c1-17-11-13-19(14-12-17)31-27(35)36-24(20-15-18(28)16-21(29)26(20)34)9-3-2-4-10-25(33)32-23-8-6-5-7-22(23)30/h4-8,10-16,24,34H,2-3,9,30H2,1H3,(H,31,35)(H,32,33)/b10-4+/t24-/m1/s1.

What are the key properties of [(E,1R)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate?

[(E,1R)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate has a molecular weight of 617.34 g/mol, XLogP of 7.46, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate is sourced from PubChem (CID 23807774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).