[(E,1S,2S)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-5-oxopent-3-enyl] N-benzoylcarbamate

C28H29N3O7 — CID 23779305

About [(E,1S,2S)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-5-oxopent-3-enyl] N-benzoylcarbamate

[(E,1S,2S)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-5-oxopent-3-enyl] N-benzoylcarbamate (PubChem CID 23779305) has the molecular formula C28H29N3O7 and a molecular weight of 519.55 g/mol. Its IUPAC name is [(E,1S,2S)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-5-oxopent-3-enyl] N-benzoylcarbamate.

Molecular Properties

• Compound Name: [(E,1S,2S)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-5-oxopent-3-enyl] N-benzoylcarbamate
• PubChem CID: 23779305
• Molecular Formula: C28H29N3O7
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.20
• IUPAC Name: [(E,1S,2S)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-5-oxopent-3-enyl] N-benzoylcarbamate
• SMILES: CO[C@@H](/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)NC(=O)c1ccccc1)c1ccc(OCCO)cc1
• InChI: InChI=1S/C28H29N3O7/c1-36-24(15-16-25(33)30-23-10-6-5-9-22(23)29)26(19-11-13-21(14-12-19)37-18-17-32)38-28(35)31-27(34)20-7-3-2-4-8-20/h2-16,24,26,32H,17-18,29H2,1H3,(H,30,33)(H,31,34,35)/b16-15+/t24-,26-/m0/s1
• InChIKey: PXAXMQOSDRDLTG-MWOLYEGUSA-N
• XLogP: 3.46
• TPSA: 149.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-5-oxopent-3-enyl] N-benzoylcarbamate?

The IUPAC name of [(E,1S,2S)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-5-oxopent-3-enyl] N-benzoylcarbamate (CID 23779305) is [(E,1S,2S)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-5-oxopent-3-enyl] N-benzoylcarbamate.

What is the SMILES notation for [(E,1S,2S)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-5-oxopent-3-enyl] N-benzoylcarbamate?

The canonical SMILES for [(E,1S,2S)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-5-oxopent-3-enyl] N-benzoylcarbamate is CO[C@@H](/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)NC(=O)c1ccccc1)c1ccc(OCCO)cc1.

What is the InChIKey of [(E,1S,2S)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-5-oxopent-3-enyl] N-benzoylcarbamate?

The InChIKey is PXAXMQOSDRDLTG-MWOLYEGUSA-N. The full InChI is InChI=1S/C28H29N3O7/c1-36-24(15-16-25(33)30-23-10-6-5-9-22(23)29)26(19-11-13-21(14-12-19)37-18-17-32)38-28(35)31-27(34)20-7-3-2-4-8-20/h2-16,24,26,32H,17-18,29H2,1H3,(H,30,33)(H,31,34,35)/b16-15+/t24-,26-/m0/s1.

What are the key properties of [(E,1S,2S)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-5-oxopent-3-enyl] N-benzoylcarbamate?

[(E,1S,2S)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-5-oxopent-3-enyl] N-benzoylcarbamate has a molecular weight of 519.55 g/mol, XLogP of 3.46, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1S,2S)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-5-oxopent-3-enyl] N-benzoylcarbamate is sourced from PubChem (CID 23779305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).