[(E,1S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate

C28H29Br2N3O4 — CID 23807803

About [(E,1S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate

[(E,1S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate (PubChem CID 23807803) has the molecular formula C28H29Br2N3O4 and a molecular weight of 631.37 g/mol. Its IUPAC name is [(E,1S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
• PubChem CID: 23807803
• Molecular Formula: C28H29Br2N3O4
• Molecular Weight: 631.37 g/mol
• Exact Mass: 629.05
• IUPAC Name: [(E,1S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
• SMILES: CC(C)(CC/C=C/C(=O)Nc1ccccc1N)[C@H](OC(=O)Nc1ccc(Br)cc1)c1cc(Br)ccc1O
• InChI: InChI=1S/C28H29Br2N3O4/c1-28(2,16-6-5-9-25(35)33-23-8-4-3-7-22(23)31)26(21-17-19(30)12-15-24(21)34)37-27(36)32-20-13-10-18(29)11-14-20/h3-5,7-15,17,26,34H,6,16,31H2,1-2H3,(H,32,36)(H,33,35)/b9-5+/t26-/m1/s1
• InChIKey: MTFKVULHPXKNER-AWQUAADZSA-N
• XLogP: 7.79
• 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	7.79
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,1S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate?

The IUPAC name of [(E,1S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate (CID 23807803) is [(E,1S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate.

What is the SMILES notation for [(E,1S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate?

The canonical SMILES for [(E,1S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate is CC(C)(CC/C=C/C(=O)Nc1ccccc1N)[C@H](OC(=O)Nc1ccc(Br)cc1)c1cc(Br)ccc1O.

What is the InChIKey of [(E,1S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate?

The InChIKey is MTFKVULHPXKNER-AWQUAADZSA-N. The full InChI is InChI=1S/C28H29Br2N3O4/c1-28(2,16-6-5-9-25(35)33-23-8-4-3-7-22(23)31)26(21-17-19(30)12-15-24(21)34)37-27(36)32-20-13-10-18(29)11-14-20/h3-5,7-15,17,26,34H,6,16,31H2,1-2H3,(H,32,36)(H,33,35)/b9-5+/t26-/m1/s1.

What are the key properties of [(E,1S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate?

[(E,1S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate has a molecular weight of 631.37 g/mol, XLogP of 7.79, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate is sourced from PubChem (CID 23807803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).