[(E,1S,2S)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-7-oxohept-5-enyl] N-phenylcarbamate

C28H29Br2N3O5 — CID 23836449

About [(E,1S,2S)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-7-oxohept-5-enyl] N-phenylcarbamate

[(E,1S,2S)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-7-oxohept-5-enyl] N-phenylcarbamate (PubChem CID 23836449) has the molecular formula C28H29Br2N3O5 and a molecular weight of 647.36 g/mol. Its IUPAC name is [(E,1S,2S)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-7-oxohept-5-enyl] N-phenylcarbamate.

Molecular Properties

• Compound Name: [(E,1S,2S)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-7-oxohept-5-enyl] N-phenylcarbamate
• PubChem CID: 23836449
• Molecular Formula: C28H29Br2N3O5
• Molecular Weight: 647.36 g/mol
• Exact Mass: 645.05
• IUPAC Name: [(E,1S,2S)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-7-oxohept-5-enyl] N-phenylcarbamate
• SMILES: CCO[C@@H](CC/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)Nc1ccccc1)c1cc(Br)cc(Br)c1O
• InChI: InChI=1S/C28H29Br2N3O5/c1-2-37-24(14-8-9-15-25(34)33-23-13-7-6-12-22(23)31)27(20-16-18(29)17-21(30)26(20)35)38-28(36)32-19-10-4-3-5-11-19/h3-7,9-13,15-17,24,27,35H,2,8,14,31H2,1H3,(H,32,36)(H,33,34)/b15-9+/t24-,27-/m0/s1
• InChIKey: PEMNRBYAZQVHOW-ZSKQNPCESA-N
• XLogP: 7.17
• TPSA: 122.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.36
LogP ≤ 5	7.17
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,1S,2S)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-7-oxohept-5-enyl] N-phenylcarbamate?

The IUPAC name of [(E,1S,2S)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-7-oxohept-5-enyl] N-phenylcarbamate (CID 23836449) is [(E,1S,2S)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-7-oxohept-5-enyl] N-phenylcarbamate.

What is the SMILES notation for [(E,1S,2S)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-7-oxohept-5-enyl] N-phenylcarbamate?

The canonical SMILES for [(E,1S,2S)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-7-oxohept-5-enyl] N-phenylcarbamate is CCO[C@@H](CC/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)Nc1ccccc1)c1cc(Br)cc(Br)c1O.

What is the InChIKey of [(E,1S,2S)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-7-oxohept-5-enyl] N-phenylcarbamate?

The InChIKey is PEMNRBYAZQVHOW-ZSKQNPCESA-N. The full InChI is InChI=1S/C28H29Br2N3O5/c1-2-37-24(14-8-9-15-25(34)33-23-13-7-6-12-22(23)31)27(20-16-18(29)17-21(30)26(20)35)38-28(36)32-19-10-4-3-5-11-19/h3-7,9-13,15-17,24,27,35H,2,8,14,31H2,1H3,(H,32,36)(H,33,34)/b15-9+/t24-,27-/m0/s1.

What are the key properties of [(E,1S,2S)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-7-oxohept-5-enyl] N-phenylcarbamate?

[(E,1S,2S)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-7-oxohept-5-enyl] N-phenylcarbamate has a molecular weight of 647.36 g/mol, XLogP of 7.17, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1S,2S)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-7-oxohept-5-enyl] N-phenylcarbamate is sourced from PubChem (CID 23836449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).