[(E,1R,2R)-5-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate

C32H31N3O6S — CID 23778621

About [(E,1R,2R)-5-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate

[(E,1R,2R)-5-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate (PubChem CID 23778621) has the molecular formula C32H31N3O6S and a molecular weight of 585.68 g/mol. Its IUPAC name is [(E,1R,2R)-5-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1R,2R)-5-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
• PubChem CID: 23778621
• Molecular Formula: C32H31N3O6S
• Molecular Weight: 585.68 g/mol
• Exact Mass: 585.19
• IUPAC Name: [(E,1R,2R)-5-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
• SMILES: COc1ccc([C@@H](OC(=O)Nc2ccc(SC)cc2)[C@@H](/C=C/C(=O)Nc2ccccc2N)Oc2ccccc2)cc1O
• InChI: InChI=1S/C32H31N3O6S/c1-39-28-17-12-21(20-27(28)36)31(41-32(38)34-22-13-15-24(42-2)16-14-22)29(40-23-8-4-3-5-9-23)18-19-30(37)35-26-11-7-6-10-25(26)33/h3-20,29,31,36H,33H2,1-2H3,(H,34,38)(H,35,37)/b19-18+/t29-,31-/m1/s1
• InChIKey: MVOFCBLHRJNGLE-DWTIYTGRSA-N
• XLogP: 6.64
• TPSA: 132.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.68
LogP ≤ 5	6.64
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-(3-hydroxy-4-methoxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate?

The IUPAC name of [(E,1R,2R)-5-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate (CID 23778621) is [(E,1R,2R)-5-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate.

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

The canonical SMILES for [(E,1R,2R)-5-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate is COc1ccc([C@@H](OC(=O)Nc2ccc(SC)cc2)[C@@H](/C=C/C(=O)Nc2ccccc2N)Oc2ccccc2)cc1O.

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

The InChIKey is MVOFCBLHRJNGLE-DWTIYTGRSA-N. The full InChI is InChI=1S/C32H31N3O6S/c1-39-28-17-12-21(20-27(28)36)31(41-32(38)34-22-13-15-24(42-2)16-14-22)29(40-23-8-4-3-5-9-23)18-19-30(37)35-26-11-7-6-10-25(26)33/h3-20,29,31,36H,33H2,1-2H3,(H,34,38)(H,35,37)/b19-18+/t29-,31-/m1/s1.

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

[(E,1R,2R)-5-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate has a molecular weight of 585.68 g/mol, XLogP of 6.64, 11 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-(3-hydroxy-4-methoxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate is sourced from PubChem (CID 23778621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).