[(E,1R)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-benzoylcarbamate

C30H33N3O6 — CID 23892374

About [(E,1R)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-benzoylcarbamate

[(E,1R)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-benzoylcarbamate (PubChem CID 23892374) has the molecular formula C30H33N3O6 and a molecular weight of 531.61 g/mol. Its IUPAC name is [(E,1R)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-benzoylcarbamate.

Molecular Properties

• Compound Name: [(E,1R)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-benzoylcarbamate
• PubChem CID: 23892374
• Molecular Formula: C30H33N3O6
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.24
• IUPAC Name: [(E,1R)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-benzoylcarbamate
• SMILES: COc1ccc([C@H](OC(=O)NC(=O)c2ccccc2)C(C)(C)CC/C=C/C(=O)Nc2ccccc2N)cc1O
• InChI: InChI=1S/C30H33N3O6/c1-30(2,18-10-9-15-26(35)32-23-14-8-7-13-22(23)31)27(21-16-17-25(38-3)24(34)19-21)39-29(37)33-28(36)20-11-5-4-6-12-20/h4-9,11-17,19,27,34H,10,18,31H2,1-3H3,(H,32,35)(H,33,36,37)/b15-9+/t27-/m0/s1
• InChIKey: MNTMFATVEZXJFX-LQYYAUOTSA-N
• XLogP: 5.59
• TPSA: 139.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	5.59
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-(3-hydroxy-4-methoxyphenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-benzoylcarbamate?

The IUPAC name of [(E,1R)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-benzoylcarbamate (CID 23892374) is [(E,1R)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-benzoylcarbamate.

What is the SMILES notation for [(E,1R)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-benzoylcarbamate?

The canonical SMILES for [(E,1R)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-benzoylcarbamate is COc1ccc([C@H](OC(=O)NC(=O)c2ccccc2)C(C)(C)CC/C=C/C(=O)Nc2ccccc2N)cc1O.

What is the InChIKey of [(E,1R)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-benzoylcarbamate?

The InChIKey is MNTMFATVEZXJFX-LQYYAUOTSA-N. The full InChI is InChI=1S/C30H33N3O6/c1-30(2,18-10-9-15-26(35)32-23-14-8-7-13-22(23)31)27(21-16-17-25(38-3)24(34)19-21)39-29(37)33-28(36)20-11-5-4-6-12-20/h4-9,11-17,19,27,34H,10,18,31H2,1-3H3,(H,32,35)(H,33,36,37)/b15-9+/t27-/m0/s1.

What are the key properties of [(E,1R)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-benzoylcarbamate?

[(E,1R)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-benzoylcarbamate has a molecular weight of 531.61 g/mol, XLogP of 5.59, 10 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-(3-hydroxy-4-methoxyphenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-benzoylcarbamate is sourced from PubChem (CID 23892374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).