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

C25H21IN4O4 — CID 23892607

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

[(E,1R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate (PubChem CID 23892607) has the molecular formula C25H21IN4O4 and a molecular weight of 568.37 g/mol. Its IUPAC name is [(E,1R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
• PubChem CID: 23892607
• Molecular Formula: C25H21IN4O4
• Molecular Weight: 568.37 g/mol
• Exact Mass: 568.06
• IUPAC Name: [(E,1R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
• SMILES: N#Cc1ccc(NC(=O)O[C@H](C/C=C/C(=O)Nc2ccccc2N)c2cc(I)ccc2O)cc1
• InChI: InChI=1S/C25H21IN4O4/c26-17-10-13-22(31)19(14-17)23(34-25(33)29-18-11-8-16(15-27)9-12-18)6-3-7-24(32)30-21-5-2-1-4-20(21)28/h1-5,7-14,23,31H,6,28H2,(H,29,33)(H,30,32)/b7-3+/t23-/m1/s1
• InChIKey: MKOWXOWWYMRHMC-WVKANMAXSA-N
• XLogP: 5.33
• TPSA: 137.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.37
LogP ≤ 5	5.33
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)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate?

The IUPAC name of [(E,1R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate (CID 23892607) is [(E,1R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate.

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

The canonical SMILES for [(E,1R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate is N#Cc1ccc(NC(=O)O[C@H](C/C=C/C(=O)Nc2ccccc2N)c2cc(I)ccc2O)cc1.

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

The InChIKey is MKOWXOWWYMRHMC-WVKANMAXSA-N. The full InChI is InChI=1S/C25H21IN4O4/c26-17-10-13-22(31)19(14-17)23(34-25(33)29-18-11-8-16(15-27)9-12-18)6-3-7-24(32)30-21-5-2-1-4-20(21)28/h1-5,7-14,23,31H,6,28H2,(H,29,33)(H,30,32)/b7-3+/t23-/m1/s1.

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

[(E,1R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate has a molecular weight of 568.37 g/mol, XLogP of 5.33, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate is sourced from PubChem (CID 23892607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).