[(E,1R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate

C27H28IN3O4S — CID 23749818

About [(E,1R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate

[(E,1R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate (PubChem CID 23749818) has the molecular formula C27H28IN3O4S and a molecular weight of 617.51 g/mol. Its IUPAC name is [(E,1R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
• PubChem CID: 23749818
• Molecular Formula: C27H28IN3O4S
• Molecular Weight: 617.51 g/mol
• Exact Mass: 617.08
• IUPAC Name: [(E,1R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
• SMILES: CSc1ccc(NC(=O)O[C@H](CCC/C=C/C(=O)Nc2ccccc2N)c2cc(I)ccc2O)cc1
• InChI: InChI=1S/C27H28IN3O4S/c1-36-20-14-12-19(13-15-20)30-27(34)35-25(21-17-18(28)11-16-24(21)32)9-3-2-4-10-26(33)31-23-8-6-5-7-22(23)29/h4-8,10-17,25,32H,2-3,9,29H2,1H3,(H,30,34)(H,31,33)/b10-4+/t25-/m1/s1
• InChIKey: MZYQPJALSPKQLI-BZSUFZCYSA-N
• XLogP: 6.96
• TPSA: 113.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.51
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate?

The IUPAC name of [(E,1R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate (CID 23749818) is [(E,1R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate.

What is the SMILES notation for [(E,1R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate?

The canonical SMILES for [(E,1R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate is CSc1ccc(NC(=O)O[C@H](CCC/C=C/C(=O)Nc2ccccc2N)c2cc(I)ccc2O)cc1.

What is the InChIKey of [(E,1R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate?

The InChIKey is MZYQPJALSPKQLI-BZSUFZCYSA-N. The full InChI is InChI=1S/C27H28IN3O4S/c1-36-20-14-12-19(13-15-20)30-27(34)35-25(21-17-18(28)11-16-24(21)32)9-3-2-4-10-26(33)31-23-8-6-5-7-22(23)29/h4-8,10-17,25,32H,2-3,9,29H2,1H3,(H,30,34)(H,31,33)/b10-4+/t25-/m1/s1.

What are the key properties of [(E,1R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate?

[(E,1R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate has a molecular weight of 617.51 g/mol, XLogP of 6.96, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate is sourced from PubChem (CID 23749818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).