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

C29H30BrN3O6 — CID 23807844

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

[(E,1S,2S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate (PubChem CID 23807844) has the molecular formula C29H30BrN3O6 and a molecular weight of 596.48 g/mol. Its IUPAC name is [(E,1S,2S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1S,2S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
• PubChem CID: 23807844
• Molecular Formula: C29H30BrN3O6
• Molecular Weight: 596.48 g/mol
• Exact Mass: 595.13
• IUPAC Name: [(E,1S,2S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
• SMILES: CO[C@@H](CC/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)Nc1ccc(C(C)=O)cc1)c1cc(Br)ccc1O
• InChI: InChI=1S/C29H30BrN3O6/c1-18(34)19-11-14-21(15-12-19)32-29(37)39-28(22-17-20(30)13-16-25(22)35)26(38-2)9-5-6-10-27(36)33-24-8-4-3-7-23(24)31/h3-4,6-8,10-17,26,28,35H,5,9,31H2,1-2H3,(H,32,37)(H,33,36)/b10-6+/t26-,28-/m0/s1
• InChIKey: QCWLVKSCBGXIRI-KMBTWULNSA-N
• XLogP: 6.22
• TPSA: 139.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.48
LogP ≤ 5	6.22
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,1S,2S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate?

The IUPAC name of [(E,1S,2S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate (CID 23807844) is [(E,1S,2S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate.

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

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

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

The InChIKey is QCWLVKSCBGXIRI-KMBTWULNSA-N. The full InChI is InChI=1S/C29H30BrN3O6/c1-18(34)19-11-14-21(15-12-19)32-29(37)39-28(22-17-20(30)13-16-25(22)35)26(38-2)9-5-6-10-27(36)33-24-8-4-3-7-23(24)31/h3-4,6-8,10-17,26,28,35H,5,9,31H2,1-2H3,(H,32,37)(H,33,36)/b10-6+/t26-,28-/m0/s1.

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

[(E,1S,2S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate has a molecular weight of 596.48 g/mol, XLogP of 6.22, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1S,2S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate is sourced from PubChem (CID 23807844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).