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

C29H31N3O6 — CID 23948282

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

[(E,1R,2R)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate (PubChem CID 23948282) has the molecular formula C29H31N3O6 and a molecular weight of 517.58 g/mol. Its IUPAC name is [(E,1R,2R)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate.

Molecular Properties

• Compound Name: [(E,1R,2R)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate
• PubChem CID: 23948282
• Molecular Formula: C29H31N3O6
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.22
• IUPAC Name: [(E,1R,2R)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate
• SMILES: COc1ccc([C@H](OC(=O)NC(=O)c2ccccc2)[C@H](C)CC/C=C/C(=O)Nc2ccccc2N)cc1O
• InChI: InChI=1S/C29H31N3O6/c1-19(10-6-9-15-26(34)31-23-14-8-7-13-22(23)30)27(21-16-17-25(37-2)24(33)18-21)38-29(36)32-28(35)20-11-4-3-5-12-20/h3-5,7-9,11-19,27,33H,6,10,30H2,1-2H3,(H,31,34)(H,32,35,36)/b15-9+/t19-,27-/m1/s1
• InChIKey: CRXOKSMXNHOCPJ-CSUATWBCSA-N
• XLogP: 5.20
• TPSA: 139.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	5.20
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,2R)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate?

The IUPAC name of [(E,1R,2R)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate (CID 23948282) is [(E,1R,2R)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate.

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

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

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

The InChIKey is CRXOKSMXNHOCPJ-CSUATWBCSA-N. The full InChI is InChI=1S/C29H31N3O6/c1-19(10-6-9-15-26(34)31-23-14-8-7-13-22(23)30)27(21-16-17-25(37-2)24(33)18-21)38-29(36)32-28(35)20-11-4-3-5-12-20/h3-5,7-9,11-19,27,33H,6,10,30H2,1-2H3,(H,31,34)(H,32,35,36)/b15-9+/t19-,27-/m1/s1.

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

[(E,1R,2R)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate has a molecular weight of 517.58 g/mol, XLogP of 5.20, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R,2R)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate is sourced from PubChem (CID 23948282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).