[(E,1S,2S)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-naphthalen-1-ylcarbamate

C29H26BrN3O5 — CID 23976567

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

[(E,1S,2S)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-naphthalen-1-ylcarbamate (PubChem CID 23976567) has the molecular formula C29H26BrN3O5 and a molecular weight of 576.45 g/mol. Its IUPAC name is [(E,1S,2S)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-naphthalen-1-ylcarbamate.

Molecular Properties

• Compound Name: [(E,1S,2S)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-naphthalen-1-ylcarbamate
• PubChem CID: 23976567
• Molecular Formula: C29H26BrN3O5
• Molecular Weight: 576.45 g/mol
• Exact Mass: 575.11
• IUPAC Name: [(E,1S,2S)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-naphthalen-1-ylcarbamate
• SMILES: CO[C@@H](/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)Nc1cccc2ccccc12)c1cc(Br)ccc1O
• InChI: InChI=1S/C29H26BrN3O5/c1-37-26(15-16-27(35)32-24-11-5-4-10-22(24)31)28(21-17-19(30)13-14-25(21)34)38-29(36)33-23-12-6-8-18-7-2-3-9-20(18)23/h2-17,26,28,34H,31H2,1H3,(H,32,35)(H,33,36)/b16-15+/t26-,28-/m0/s1
• InChIKey: JKHBPCHPJJQBGS-BKJISUOASA-N
• XLogP: 6.39
• TPSA: 122.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.45
LogP ≤ 5	6.39
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-naphthalen-1-ylcarbamate?

The IUPAC name of [(E,1S,2S)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-naphthalen-1-ylcarbamate (CID 23976567) is [(E,1S,2S)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-naphthalen-1-ylcarbamate.

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

The canonical SMILES for [(E,1S,2S)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-naphthalen-1-ylcarbamate is CO[C@@H](/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)Nc1cccc2ccccc12)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-naphthalen-1-ylcarbamate?

The InChIKey is JKHBPCHPJJQBGS-BKJISUOASA-N. The full InChI is InChI=1S/C29H26BrN3O5/c1-37-26(15-16-27(35)32-24-11-5-4-10-22(24)31)28(21-17-19(30)13-14-25(21)34)38-29(36)33-23-12-6-8-18-7-2-3-9-20(18)23/h2-17,26,28,34H,31H2,1H3,(H,32,35)(H,33,36)/b16-15+/t26-,28-/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-naphthalen-1-ylcarbamate?

[(E,1S,2S)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-naphthalen-1-ylcarbamate has a molecular weight of 576.45 g/mol, XLogP of 6.39, 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-naphthalen-1-ylcarbamate is sourced from PubChem (CID 23976567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).