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

C34H33N3O7 — CID 23948709

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

[(E,1R,2R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-acetylphenyl)carbamate (PubChem CID 23948709) has the molecular formula C34H33N3O7 and a molecular weight of 595.65 g/mol. Its IUPAC name is [(E,1R,2R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-acetylphenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1R,2R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-acetylphenyl)carbamate
• PubChem CID: 23948709
• Molecular Formula: C34H33N3O7
• Molecular Weight: 595.65 g/mol
• Exact Mass: 595.23
• IUPAC Name: [(E,1R,2R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-acetylphenyl)carbamate
• SMILES: CC(=O)c1ccc(NC(=O)O[C@H](c2ccccc2OCCO)[C@@H](/C=C/C(=O)Nc2ccccc2N)Oc2ccccc2)cc1
• InChI: InChI=1S/C34H33N3O7/c1-23(39)24-15-17-25(18-16-24)36-34(41)44-33(27-11-5-8-14-30(27)42-22-21-38)31(43-26-9-3-2-4-10-26)19-20-32(40)37-29-13-7-6-12-28(29)35/h2-20,31,33,38H,21-22,35H2,1H3,(H,36,41)(H,37,40)/b20-19+/t31-,33-/m1/s1
• InChIKey: ROCIHPSBHMDRRQ-KQXXCEFCSA-N
• XLogP: 5.77
• TPSA: 149.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.65
LogP ≤ 5	5.77
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,1R,2R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-acetylphenyl)carbamate?

The IUPAC name of [(E,1R,2R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-acetylphenyl)carbamate (CID 23948709) is [(E,1R,2R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-acetylphenyl)carbamate.

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

The canonical SMILES for [(E,1R,2R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-acetylphenyl)carbamate is CC(=O)c1ccc(NC(=O)O[C@H](c2ccccc2OCCO)[C@@H](/C=C/C(=O)Nc2ccccc2N)Oc2ccccc2)cc1.

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

The InChIKey is ROCIHPSBHMDRRQ-KQXXCEFCSA-N. The full InChI is InChI=1S/C34H33N3O7/c1-23(39)24-15-17-25(18-16-24)36-34(41)44-33(27-11-5-8-14-30(27)42-22-21-38)31(43-26-9-3-2-4-10-26)19-20-32(40)37-29-13-7-6-12-28(29)35/h2-20,31,33,38H,21-22,35H2,1H3,(H,36,41)(H,37,40)/b20-19+/t31-,33-/m1/s1.

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

[(E,1R,2R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-acetylphenyl)carbamate has a molecular weight of 595.65 g/mol, XLogP of 5.77, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R,2R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-acetylphenyl)carbamate is sourced from PubChem (CID 23948709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).