[(E,1S,2S)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate

C26H26BrN3O5 — CID 23778839

About [(E,1S,2S)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate

[(E,1S,2S)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate (PubChem CID 23778839) has the molecular formula C26H26BrN3O5 and a molecular weight of 540.41 g/mol. Its IUPAC name is [(E,1S,2S)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1S,2S)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate
• PubChem CID: 23778839
• Molecular Formula: C26H26BrN3O5
• Molecular Weight: 540.41 g/mol
• Exact Mass: 539.11
• IUPAC Name: [(E,1S,2S)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate
• SMILES: CO[C@@H](/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)Nc1ccc(C)cc1)c1cc(Br)ccc1O
• InChI: InChI=1S/C26H26BrN3O5/c1-16-7-10-18(11-8-16)29-26(33)35-25(19-15-17(27)9-12-22(19)31)23(34-2)13-14-24(32)30-21-6-4-3-5-20(21)28/h3-15,23,25,31H,28H2,1-2H3,(H,29,33)(H,30,32)/b14-13+/t23-,25-/m0/s1
• InChIKey: KPUFBRQCUBCULV-WZRRVDDOSA-N
• XLogP: 5.55
• TPSA: 122.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.41
LogP ≤ 5	5.55
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)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate?

The IUPAC name of [(E,1S,2S)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate (CID 23778839) is [(E,1S,2S)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate.

What is the SMILES notation for [(E,1S,2S)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate?

The canonical SMILES for [(E,1S,2S)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate is CO[C@@H](/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)Nc1ccc(C)cc1)c1cc(Br)ccc1O.

What is the InChIKey of [(E,1S,2S)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate?

The InChIKey is KPUFBRQCUBCULV-WZRRVDDOSA-N. The full InChI is InChI=1S/C26H26BrN3O5/c1-16-7-10-18(11-8-16)29-26(33)35-25(19-15-17(27)9-12-22(19)31)23(34-2)13-14-24(32)30-21-6-4-3-5-20(21)28/h3-15,23,25,31H,28H2,1-2H3,(H,29,33)(H,30,32)/b14-13+/t23-,25-/m0/s1.

What are the key properties of [(E,1S,2S)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate?

[(E,1S,2S)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate has a molecular weight of 540.41 g/mol, XLogP of 5.55, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1S,2S)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate is sourced from PubChem (CID 23778839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).