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

C28H30IN3O5S — CID 23836534

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

[(E,1R,2R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate (PubChem CID 23836534) has the molecular formula C28H30IN3O5S and a molecular weight of 647.54 g/mol. Its IUPAC name is [(E,1R,2R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1R,2R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
• PubChem CID: 23836534
• Molecular Formula: C28H30IN3O5S
• Molecular Weight: 647.54 g/mol
• Exact Mass: 647.10
• IUPAC Name: [(E,1R,2R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
• SMILES: CO[C@H](CC/C=C/C(=O)Nc1ccccc1N)[C@H](OC(=O)Nc1ccc(SC)cc1)c1cc(I)ccc1O
• InChI: InChI=1S/C28H30IN3O5S/c1-36-25(9-5-6-10-26(34)32-23-8-4-3-7-22(23)30)27(21-17-18(29)11-16-24(21)33)37-28(35)31-19-12-14-20(38-2)15-13-19/h3-4,6-8,10-17,25,27,33H,5,9,30H2,1-2H3,(H,31,35)(H,32,34)/b10-6+/t25-,27-/m1/s1
• InChIKey: SEDKVRXMPODYMQ-HWYLJLLPSA-N
• XLogP: 6.58
• TPSA: 122.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.54
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of [(E,1R,2R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate (CID 23836534) is [(E,1R,2R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate.

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

The canonical SMILES for [(E,1R,2R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate is CO[C@H](CC/C=C/C(=O)Nc1ccccc1N)[C@H](OC(=O)Nc1ccc(SC)cc1)c1cc(I)ccc1O.

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

The InChIKey is SEDKVRXMPODYMQ-HWYLJLLPSA-N. The full InChI is InChI=1S/C28H30IN3O5S/c1-36-25(9-5-6-10-26(34)32-23-8-4-3-7-22(23)30)27(21-17-18(29)11-16-24(21)33)37-28(35)31-19-12-14-20(38-2)15-13-19/h3-4,6-8,10-17,25,27,33H,5,9,30H2,1-2H3,(H,31,35)(H,32,34)/b10-6+/t25-,27-/m1/s1.

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

[(E,1R,2R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate has a molecular weight of 647.54 g/mol, XLogP of 6.58, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R,2R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate is sourced from PubChem (CID 23836534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).