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

C27H26IN3O5 — CID 23778902

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

[(E,1R,2S)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate (PubChem CID 23778902) has the molecular formula C27H26IN3O5 and a molecular weight of 599.43 g/mol. Its IUPAC name is [(E,1R,2S)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1R,2S)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
• PubChem CID: 23778902
• Molecular Formula: C27H26IN3O5
• Molecular Weight: 599.43 g/mol
• Exact Mass: 599.09
• IUPAC Name: [(E,1R,2S)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
• SMILES: CC(=O)c1ccc(NC(=O)O[C@@H](c2cc(I)ccc2O)[C@@H](C)/C=C/C(=O)Nc2ccccc2N)cc1
• InChI: InChI=1S/C27H26IN3O5/c1-16(7-14-25(34)31-23-6-4-3-5-22(23)29)26(21-15-19(28)10-13-24(21)33)36-27(35)30-20-11-8-18(9-12-20)17(2)32/h3-16,26,33H,29H2,1-2H3,(H,30,35)(H,31,34)/b14-7+/t16-,26+/m0/s1
• InChIKey: MSJZSMRLRSGOIN-YHJQGBBDSA-N
• XLogP: 5.90
• TPSA: 130.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.43
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(E,1R,2S)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate (CID 23778902) is [(E,1R,2S)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate.

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

The canonical SMILES for [(E,1R,2S)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate is CC(=O)c1ccc(NC(=O)O[C@@H](c2cc(I)ccc2O)[C@@H](C)/C=C/C(=O)Nc2ccccc2N)cc1.

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

The InChIKey is MSJZSMRLRSGOIN-YHJQGBBDSA-N. The full InChI is InChI=1S/C27H26IN3O5/c1-16(7-14-25(34)31-23-6-4-3-5-22(23)29)26(21-15-19(28)10-13-24(21)33)36-27(35)30-20-11-8-18(9-12-20)17(2)32/h3-16,26,33H,29H2,1-2H3,(H,30,35)(H,31,34)/b14-7+/t16-,26+/m0/s1.

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

[(E,1R,2S)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate has a molecular weight of 599.43 g/mol, XLogP of 5.90, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R,2S)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate is sourced from PubChem (CID 23778902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).