(2S,3S)-N-(2-chloro-4-iodophenyl)-2-[4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide

C28H27ClIN3O5 — CID 91264182

About (2S,3S)-N-(2-chloro-4-iodophenyl)-2-[4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide

(2S,3S)-N-(2-chloro-4-iodophenyl)-2-[4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide (PubChem CID 91264182) has the molecular formula C28H27ClIN3O5 and a molecular weight of 647.90 g/mol. Its IUPAC name is (2S,3S)-N-(2-chloro-4-iodophenyl)-2-[4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide.

Molecular Properties

• Compound Name: (2S,3S)-N-(2-chloro-4-iodophenyl)-2-[4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide
• PubChem CID: 91264182
• Molecular Formula: C28H27ClIN3O5
• Molecular Weight: 647.90 g/mol
• Exact Mass: 647.07
• IUPAC Name: (2S,3S)-N-(2-chloro-4-iodophenyl)-2-[4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide
• SMILES: COCCOc1ccc(-c2[nH]c(=O)n([C@H](C(=O)Nc3ccc(I)cc3Cl)[C@@H](C)c3ccccc3)c2O)cc1
• InChI: InChI=1S/C28H27ClIN3O5/c1-17(18-6-4-3-5-7-18)25(26(34)31-23-13-10-20(30)16-22(23)29)33-27(35)24(32-28(33)36)19-8-11-21(12-9-19)38-15-14-37-2/h3-13,16-17,25,35H,14-15H2,1-2H3,(H,31,34)(H,32,36)/t17-,25-/m0/s1
• InChIKey: RKZWYERTFHNDDO-GKVSMKOHSA-N
• XLogP: 5.82
• TPSA: 105.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.90
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(2-chloro-4-iodophenyl)-2-[4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide?

The IUPAC name of (2S,3S)-N-(2-chloro-4-iodophenyl)-2-[4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide (CID 91264182) is (2S,3S)-N-(2-chloro-4-iodophenyl)-2-[4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide.

What is the SMILES notation for (2S,3S)-N-(2-chloro-4-iodophenyl)-2-[4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide?

The canonical SMILES for (2S,3S)-N-(2-chloro-4-iodophenyl)-2-[4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide is COCCOc1ccc(-c2[nH]c(=O)n([C@H](C(=O)Nc3ccc(I)cc3Cl)[C@@H](C)c3ccccc3)c2O)cc1.

What is the InChIKey of (2S,3S)-N-(2-chloro-4-iodophenyl)-2-[4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide?

The InChIKey is RKZWYERTFHNDDO-GKVSMKOHSA-N. The full InChI is InChI=1S/C28H27ClIN3O5/c1-17(18-6-4-3-5-7-18)25(26(34)31-23-13-10-20(30)16-22(23)29)33-27(35)24(32-28(33)36)19-8-11-21(12-9-19)38-15-14-37-2/h3-13,16-17,25,35H,14-15H2,1-2H3,(H,31,34)(H,32,36)/t17-,25-/m0/s1.

What are the key properties of (2S,3S)-N-(2-chloro-4-iodophenyl)-2-[4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide?

(2S,3S)-N-(2-chloro-4-iodophenyl)-2-[4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide has a molecular weight of 647.90 g/mol, XLogP of 5.82, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-(2-chloro-4-iodophenyl)-2-[4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide is sourced from PubChem (CID 91264182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).