(2S)-N-[(Z)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide

C28H26I2N4O3S — CID 126005296

About (2S)-N-[(Z)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide

(2S)-N-[(Z)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 126005296) has the molecular formula C28H26I2N4O3S and a molecular weight of 752.42 g/mol. Its IUPAC name is (2S)-N-[(Z)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(Z)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide
• PubChem CID: 126005296
• Molecular Formula: C28H26I2N4O3S
• Molecular Weight: 752.42 g/mol
• Exact Mass: 751.98
• IUPAC Name: (2S)-N-[(Z)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide
• SMILES: Cc1cc(/C=N\NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(I)cc2)c(C)n1-c1ccc(I)cc1
• InChI: InChI=1S/C28H26I2N4O3S/c1-19-16-22(20(2)34(19)25-12-8-23(29)9-13-25)18-31-32-28(35)27(17-21-6-4-3-5-7-21)33-38(36,37)26-14-10-24(30)11-15-26/h3-16,18,27,33H,17H2,1-2H3,(H,32,35)/b31-18-/t27-/m0/s1
• InChIKey: NOMAVLKGXANYCI-HODYDLGBSA-N
• XLogP: 5.34
• TPSA: 92.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.42
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-[(Z)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide (CID 126005296) is (2S)-N-[(Z)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-[(Z)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-[(Z)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide is Cc1cc(/C=N\NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(I)cc2)c(C)n1-c1ccc(I)cc1.

What is the InChIKey of (2S)-N-[(Z)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide?

The InChIKey is NOMAVLKGXANYCI-HODYDLGBSA-N. The full InChI is InChI=1S/C28H26I2N4O3S/c1-19-16-22(20(2)34(19)25-12-8-23(29)9-13-25)18-31-32-28(35)27(17-21-6-4-3-5-7-21)33-38(36,37)26-14-10-24(30)11-15-26/h3-16,18,27,33H,17H2,1-2H3,(H,32,35)/b31-18-/t27-/m0/s1.

What are the key properties of (2S)-N-[(Z)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide?

(2S)-N-[(Z)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 752.42 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(Z)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 126005296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).