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

C33H31Br2N3O5S — CID 23892486

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

[(E,1R,2R)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-methylsulfanylphenyl)carbamate (PubChem CID 23892486) has the molecular formula C33H31Br2N3O5S and a molecular weight of 741.50 g/mol. Its IUPAC name is [(E,1R,2R)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-methylsulfanylphenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1R,2R)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
• PubChem CID: 23892486
• Molecular Formula: C33H31Br2N3O5S
• Molecular Weight: 741.50 g/mol
• Exact Mass: 739.04
• IUPAC Name: [(E,1R,2R)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
• SMILES: CSc1ccc(NC(=O)O[C@H](c2cc(Br)cc(Br)c2O)[C@@H](CC/C=C/C(=O)Nc2ccccc2N)Oc2ccccc2)cc1
• InChI: InChI=1S/C33H31Br2N3O5S/c1-44-24-17-15-22(16-18-24)37-33(41)43-32(25-19-21(34)20-26(35)31(25)40)29(42-23-9-3-2-4-10-23)13-7-8-14-30(39)38-28-12-6-5-11-27(28)36/h2-6,8-12,14-20,29,32,40H,7,13,36H2,1H3,(H,37,41)(H,38,39)/b14-8+/t29-,32-/m1/s1
• InChIKey: WJLDKNUGWODIIG-VQANSPBJSA-N
• XLogP: 8.93
• TPSA: 122.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.50
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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,2R)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-methylsulfanylphenyl)carbamate?

The IUPAC name of [(E,1R,2R)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-methylsulfanylphenyl)carbamate (CID 23892486) is [(E,1R,2R)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-methylsulfanylphenyl)carbamate.

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

The canonical SMILES for [(E,1R,2R)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-methylsulfanylphenyl)carbamate is CSc1ccc(NC(=O)O[C@H](c2cc(Br)cc(Br)c2O)[C@@H](CC/C=C/C(=O)Nc2ccccc2N)Oc2ccccc2)cc1.

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

The InChIKey is WJLDKNUGWODIIG-VQANSPBJSA-N. The full InChI is InChI=1S/C33H31Br2N3O5S/c1-44-24-17-15-22(16-18-24)37-33(41)43-32(25-19-21(34)20-26(35)31(25)40)29(42-23-9-3-2-4-10-23)13-7-8-14-30(39)38-28-12-6-5-11-27(28)36/h2-6,8-12,14-20,29,32,40H,7,13,36H2,1H3,(H,37,41)(H,38,39)/b14-8+/t29-,32-/m1/s1.

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

[(E,1R,2R)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-methylsulfanylphenyl)carbamate has a molecular weight of 741.50 g/mol, XLogP of 8.93, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R,2R)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-methylsulfanylphenyl)carbamate is sourced from PubChem (CID 23892486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).