[(E,1R,2R)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate

C28H27Br2N3O6 — CID 23778753

About [(E,1R,2R)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate

[(E,1R,2R)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate (PubChem CID 23778753) has the molecular formula C28H27Br2N3O6 and a molecular weight of 661.35 g/mol. Its IUPAC name is [(E,1R,2R)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1R,2R)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
• PubChem CID: 23778753
• Molecular Formula: C28H27Br2N3O6
• Molecular Weight: 661.35 g/mol
• Exact Mass: 659.03
• IUPAC Name: [(E,1R,2R)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
• SMILES: CCO[C@H](/C=C/C(=O)Nc1ccccc1N)[C@H](OC(=O)Nc1ccc(C(C)=O)cc1)c1cc(Br)cc(Br)c1O
• InChI: InChI=1S/C28H27Br2N3O6/c1-3-38-24(12-13-25(35)33-23-7-5-4-6-22(23)31)27(20-14-18(29)15-21(30)26(20)36)39-28(37)32-19-10-8-17(9-11-19)16(2)34/h4-15,24,27,36H,3,31H2,1-2H3,(H,32,37)(H,33,35)/b13-12+/t24-,27-/m1/s1
• InChIKey: HTYSAYPQDXDKDQ-UZUDMAKNSA-N
• XLogP: 6.59
• TPSA: 139.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.35
LogP ≤ 5	6.59
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)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate?

The IUPAC name of [(E,1R,2R)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate (CID 23778753) is [(E,1R,2R)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate.

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

The canonical SMILES for [(E,1R,2R)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate is CCO[C@H](/C=C/C(=O)Nc1ccccc1N)[C@H](OC(=O)Nc1ccc(C(C)=O)cc1)c1cc(Br)cc(Br)c1O.

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

The InChIKey is HTYSAYPQDXDKDQ-UZUDMAKNSA-N. The full InChI is InChI=1S/C28H27Br2N3O6/c1-3-38-24(12-13-25(35)33-23-7-5-4-6-22(23)31)27(20-14-18(29)15-21(30)26(20)36)39-28(37)32-19-10-8-17(9-11-19)16(2)34/h4-15,24,27,36H,3,31H2,1-2H3,(H,32,37)(H,33,35)/b13-12+/t24-,27-/m1/s1.

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

[(E,1R,2R)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate has a molecular weight of 661.35 g/mol, XLogP of 6.59, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R,2R)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate is sourced from PubChem (CID 23778753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).