[(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate

C28H29N3O6 — CID 23948719

About [(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate

[(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate (PubChem CID 23948719) has the molecular formula C28H29N3O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is [(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
• PubChem CID: 23948719
• Molecular Formula: C28H29N3O6
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.21
• IUPAC Name: [(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
• SMILES: CC(=O)c1ccc(NC(=O)O[C@H](C/C=C/C(=O)Nc2ccccc2N)c2ccccc2OCCO)cc1
• InChI: InChI=1S/C28H29N3O6/c1-19(33)20-13-15-21(16-14-20)30-28(35)37-26(22-7-2-5-10-25(22)36-18-17-32)11-6-12-27(34)31-24-9-4-3-8-23(24)29/h2-10,12-16,26,32H,11,17-18,29H2,1H3,(H,30,35)(H,31,34)/b12-6+/t26-/m1/s1
• InChIKey: DBIWECDWBGKZSL-FWSSAACNSA-N
• XLogP: 4.72
• TPSA: 139.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	4.72
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,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate?

The IUPAC name of [(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate (CID 23948719) is [(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate.

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

The canonical SMILES for [(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate is CC(=O)c1ccc(NC(=O)O[C@H](C/C=C/C(=O)Nc2ccccc2N)c2ccccc2OCCO)cc1.

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

The InChIKey is DBIWECDWBGKZSL-FWSSAACNSA-N. The full InChI is InChI=1S/C28H29N3O6/c1-19(33)20-13-15-21(16-14-20)30-28(35)37-26(22-7-2-5-10-25(22)36-18-17-32)11-6-12-27(34)31-24-9-4-3-8-23(24)29/h2-10,12-16,26,32H,11,17-18,29H2,1H3,(H,30,35)(H,31,34)/b12-6+/t26-/m1/s1.

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

[(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate has a molecular weight of 503.56 g/mol, XLogP of 4.72, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate is sourced from PubChem (CID 23948719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).