[(E,1R)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate

C27H25BrN4O4 — CID 23920637

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

[(E,1R)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate (PubChem CID 23920637) has the molecular formula C27H25BrN4O4 and a molecular weight of 549.43 g/mol. Its IUPAC name is [(E,1R)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1R)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
• PubChem CID: 23920637
• Molecular Formula: C27H25BrN4O4
• Molecular Weight: 549.43 g/mol
• Exact Mass: 548.11
• IUPAC Name: [(E,1R)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
• SMILES: N#Cc1ccc(NC(=O)O[C@H](CCC/C=C/C(=O)Nc2ccccc2N)c2cc(Br)ccc2O)cc1
• InChI: InChI=1S/C27H25BrN4O4/c28-19-12-15-24(33)21(16-19)25(36-27(35)31-20-13-10-18(17-29)11-14-20)8-2-1-3-9-26(34)32-23-7-5-4-6-22(23)30/h3-7,9-16,25,33H,1-2,8,30H2,(H,31,35)(H,32,34)/b9-3+/t25-/m1/s1
• InChIKey: MLQUTQOPOZXECX-FVEAESEPSA-N
• XLogP: 6.26
• TPSA: 137.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.43
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate?

The IUPAC name of [(E,1R)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate (CID 23920637) is [(E,1R)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate.

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

The canonical SMILES for [(E,1R)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate is N#Cc1ccc(NC(=O)O[C@H](CCC/C=C/C(=O)Nc2ccccc2N)c2cc(Br)ccc2O)cc1.

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

The InChIKey is MLQUTQOPOZXECX-FVEAESEPSA-N. The full InChI is InChI=1S/C27H25BrN4O4/c28-19-12-15-24(33)21(16-19)25(36-27(35)31-20-13-10-18(17-29)11-14-20)8-2-1-3-9-26(34)32-23-7-5-4-6-22(23)30/h3-7,9-16,25,33H,1-2,8,30H2,(H,31,35)(H,32,34)/b9-3+/t25-/m1/s1.

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

[(E,1R)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate has a molecular weight of 549.43 g/mol, XLogP of 6.26, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate is sourced from PubChem (CID 23920637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).