[(E,1S,2S)-5-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate

C28H29N3O6 — CID 23749536

About [(E,1S,2S)-5-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate

[(E,1S,2S)-5-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate (PubChem CID 23749536) has the molecular formula C28H29N3O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is [(E,1S,2S)-5-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1S,2S)-5-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
• PubChem CID: 23749536
• Molecular Formula: C28H29N3O6
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.21
• IUPAC Name: [(E,1S,2S)-5-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
• SMILES: COc1ccc([C@@H](OC(=O)Nc2ccc(C(C)=O)cc2)[C@@H](C)/C=C/C(=O)Nc2ccccc2N)cc1O
• InChI: InChI=1S/C28H29N3O6/c1-17(8-15-26(34)31-23-7-5-4-6-22(23)29)27(20-11-14-25(36-3)24(33)16-20)37-28(35)30-21-12-9-19(10-13-21)18(2)32/h4-17,27,33H,29H2,1-3H3,(H,30,35)(H,31,34)/b15-8+/t17-,27-/m0/s1
• InChIKey: SLDQGPMWYAHGQQ-ZZKGFNRLSA-N
• XLogP: 5.31
• TPSA: 139.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	5.31
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,1S,2S)-5-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate?

The IUPAC name of [(E,1S,2S)-5-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate (CID 23749536) is [(E,1S,2S)-5-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate.

What is the SMILES notation for [(E,1S,2S)-5-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate?

The canonical SMILES for [(E,1S,2S)-5-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate is COc1ccc([C@@H](OC(=O)Nc2ccc(C(C)=O)cc2)[C@@H](C)/C=C/C(=O)Nc2ccccc2N)cc1O.

What is the InChIKey of [(E,1S,2S)-5-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate?

The InChIKey is SLDQGPMWYAHGQQ-ZZKGFNRLSA-N. The full InChI is InChI=1S/C28H29N3O6/c1-17(8-15-26(34)31-23-7-5-4-6-22(23)29)27(20-11-14-25(36-3)24(33)16-20)37-28(35)30-21-12-9-19(10-13-21)18(2)32/h4-17,27,33H,29H2,1-3H3,(H,30,35)(H,31,34)/b15-8+/t17-,27-/m0/s1.

What are the key properties of [(E,1S,2S)-5-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate?

[(E,1S,2S)-5-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate has a molecular weight of 503.56 g/mol, XLogP of 5.31, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1S,2S)-5-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate is sourced from PubChem (CID 23749536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).