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

C26H26IN3O4S — CID 23778873

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

[(E,1S,2R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate (PubChem CID 23778873) has the molecular formula C26H26IN3O4S and a molecular weight of 603.48 g/mol. Its IUPAC name is [(E,1S,2R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1S,2R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
• PubChem CID: 23778873
• Molecular Formula: C26H26IN3O4S
• Molecular Weight: 603.48 g/mol
• Exact Mass: 603.07
• IUPAC Name: [(E,1S,2R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
• SMILES: CSc1ccc(NC(=O)O[C@H](c2cc(I)ccc2O)[C@H](C)/C=C/C(=O)Nc2ccccc2N)cc1
• InChI: InChI=1S/C26H26IN3O4S/c1-16(7-14-24(32)30-22-6-4-3-5-21(22)28)25(20-15-17(27)8-13-23(20)31)34-26(33)29-18-9-11-19(35-2)12-10-18/h3-16,25,31H,28H2,1-2H3,(H,29,33)(H,30,32)/b14-7+/t16-,25+/m1/s1
• InChIKey: MFOQXJKTDMJVII-AIYOWAKSSA-N
• XLogP: 6.42
• TPSA: 113.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.48
LogP ≤ 5	6.42
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,1S,2R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate?

The IUPAC name of [(E,1S,2R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate (CID 23778873) is [(E,1S,2R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate.

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

The canonical SMILES for [(E,1S,2R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate is CSc1ccc(NC(=O)O[C@H](c2cc(I)ccc2O)[C@H](C)/C=C/C(=O)Nc2ccccc2N)cc1.

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

The InChIKey is MFOQXJKTDMJVII-AIYOWAKSSA-N. The full InChI is InChI=1S/C26H26IN3O4S/c1-16(7-14-24(32)30-22-6-4-3-5-21(22)28)25(20-15-17(27)8-13-23(20)31)34-26(33)29-18-9-11-19(35-2)12-10-18/h3-16,25,31H,28H2,1-2H3,(H,29,33)(H,30,32)/b14-7+/t16-,25+/m1/s1.

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

[(E,1S,2R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate has a molecular weight of 603.48 g/mol, XLogP of 6.42, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1S,2R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate is sourced from PubChem (CID 23778873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).