[(E,1R)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate

C32H37N3O6 — CID 23976836

About [(E,1R)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate

[(E,1R)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate (PubChem CID 23976836) has the molecular formula C32H37N3O6 and a molecular weight of 559.66 g/mol. Its IUPAC name is [(E,1R)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1R)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
• PubChem CID: 23976836
• Molecular Formula: C32H37N3O6
• Molecular Weight: 559.66 g/mol
• Exact Mass: 559.27
• IUPAC Name: [(E,1R)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
• SMILES: CC(=O)c1ccc(NC(=O)O[C@@H](c2ccccc2OCCO)C(C)(C)CC/C=C/C(=O)Nc2ccccc2N)cc1
• InChI: InChI=1S/C32H37N3O6/c1-22(37)23-15-17-24(18-16-23)34-31(39)41-30(25-10-4-7-13-28(25)40-21-20-36)32(2,3)19-9-8-14-29(38)35-27-12-6-5-11-26(27)33/h4-8,10-18,30,36H,9,19-21,33H2,1-3H3,(H,34,39)(H,35,38)/b14-8+/t30-/m0/s1
• InChIKey: GDTUGPFAINVDMX-RVABBBBJSA-N
• XLogP: 6.13
• TPSA: 139.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.66
LogP ≤ 5	6.13
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)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate?

The IUPAC name of [(E,1R)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate (CID 23976836) is [(E,1R)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate.

What is the SMILES notation for [(E,1R)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate?

The canonical SMILES for [(E,1R)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate is CC(=O)c1ccc(NC(=O)O[C@@H](c2ccccc2OCCO)C(C)(C)CC/C=C/C(=O)Nc2ccccc2N)cc1.

What is the InChIKey of [(E,1R)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate?

The InChIKey is GDTUGPFAINVDMX-RVABBBBJSA-N. The full InChI is InChI=1S/C32H37N3O6/c1-22(37)23-15-17-24(18-16-23)34-31(39)41-30(25-10-4-7-13-28(25)40-21-20-36)32(2,3)19-9-8-14-29(38)35-27-12-6-5-11-26(27)33/h4-8,10-18,30,36H,9,19-21,33H2,1-3H3,(H,34,39)(H,35,38)/b14-8+/t30-/m0/s1.

What are the key properties of [(E,1R)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate?

[(E,1R)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate has a molecular weight of 559.66 g/mol, XLogP of 6.13, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate is sourced from PubChem (CID 23976836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).