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

C28H29Br2N3O4 — CID 23976498

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

[(E,1R,2S)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate (PubChem CID 23976498) has the molecular formula C28H29Br2N3O4 and a molecular weight of 631.37 g/mol. Its IUPAC name is [(E,1R,2S)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1R,2S)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate
• PubChem CID: 23976498
• Molecular Formula: C28H29Br2N3O4
• Molecular Weight: 631.37 g/mol
• Exact Mass: 629.05
• IUPAC Name: [(E,1R,2S)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate
• SMILES: Cc1ccc(NC(=O)O[C@@H](c2cc(Br)cc(Br)c2O)[C@@H](C)CC/C=C/C(=O)Nc2ccccc2N)cc1
• InChI: InChI=1S/C28H29Br2N3O4/c1-17-11-13-20(14-12-17)32-28(36)37-27(21-15-19(29)16-22(30)26(21)35)18(2)7-3-6-10-25(34)33-24-9-5-4-8-23(24)31/h4-6,8-16,18,27,35H,3,7,31H2,1-2H3,(H,32,36)(H,33,34)/b10-6+/t18-,27+/m0/s1
• InChIKey: DMZKORVSEQAUHO-LGXWJSCPSA-N
• XLogP: 7.71
• TPSA: 113.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.37
LogP ≤ 5	7.71
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)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate?

The IUPAC name of [(E,1R,2S)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate (CID 23976498) is [(E,1R,2S)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate.

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

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

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

The InChIKey is DMZKORVSEQAUHO-LGXWJSCPSA-N. The full InChI is InChI=1S/C28H29Br2N3O4/c1-17-11-13-20(14-12-17)32-28(36)37-27(21-15-19(29)16-22(30)26(21)35)18(2)7-3-6-10-25(34)33-24-9-5-4-8-23(24)31/h4-6,8-16,18,27,35H,3,7,31H2,1-2H3,(H,32,36)(H,33,34)/b10-6+/t18-,27+/m0/s1.

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

[(E,1R,2S)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate has a molecular weight of 631.37 g/mol, XLogP of 7.71, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R,2S)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate is sourced from PubChem (CID 23976498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).