(3S)-2-[(4R)-4-[4-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(4-iodo-2-methylphenyl)-3-phenylbutanamide

C28H28IN3O5 — CID 71080775

About (3S)-2-[(4R)-4-[4-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(4-iodo-2-methylphenyl)-3-phenylbutanamide

(3S)-2-[(4R)-4-[4-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(4-iodo-2-methylphenyl)-3-phenylbutanamide (PubChem CID 71080775) has the molecular formula C28H28IN3O5 and a molecular weight of 613.45 g/mol. Its IUPAC name is (3S)-2-[(4R)-4-[4-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(4-iodo-2-methylphenyl)-3-phenylbutanamide.

Molecular Properties

• Compound Name: (3S)-2-[(4R)-4-[4-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(4-iodo-2-methylphenyl)-3-phenylbutanamide
• PubChem CID: 71080775
• Molecular Formula: C28H28IN3O5
• Molecular Weight: 613.45 g/mol
• Exact Mass: 613.11
• IUPAC Name: (3S)-2-[(4R)-4-[4-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(4-iodo-2-methylphenyl)-3-phenylbutanamide
• SMILES: Cc1cc(I)ccc1NC(=O)C([C@@H](C)c1ccccc1)N1C(=O)N[C@H](c2ccc(OCCO)cc2)C1=O
• InChI: InChI=1S/C28H28IN3O5/c1-17-16-21(29)10-13-23(17)30-26(34)25(18(2)19-6-4-3-5-7-19)32-27(35)24(31-28(32)36)20-8-11-22(12-9-20)37-15-14-33/h3-13,16,18,24-25,33H,14-15H2,1-2H3,(H,30,34)(H,31,36)/t18-,24+,25?/m0/s1
• InChIKey: MQWKIMJYRQUMFC-HKNRPGJNSA-N
• XLogP: 4.37
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.45
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(4R)-4-[4-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(4-iodo-2-methylphenyl)-3-phenylbutanamide?

The IUPAC name of (3S)-2-[(4R)-4-[4-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(4-iodo-2-methylphenyl)-3-phenylbutanamide (CID 71080775) is (3S)-2-[(4R)-4-[4-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(4-iodo-2-methylphenyl)-3-phenylbutanamide.

What is the SMILES notation for (3S)-2-[(4R)-4-[4-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(4-iodo-2-methylphenyl)-3-phenylbutanamide?

The canonical SMILES for (3S)-2-[(4R)-4-[4-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(4-iodo-2-methylphenyl)-3-phenylbutanamide is Cc1cc(I)ccc1NC(=O)C([C@@H](C)c1ccccc1)N1C(=O)N[C@H](c2ccc(OCCO)cc2)C1=O.

What is the InChIKey of (3S)-2-[(4R)-4-[4-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(4-iodo-2-methylphenyl)-3-phenylbutanamide?

The InChIKey is MQWKIMJYRQUMFC-HKNRPGJNSA-N. The full InChI is InChI=1S/C28H28IN3O5/c1-17-16-21(29)10-13-23(17)30-26(34)25(18(2)19-6-4-3-5-7-19)32-27(35)24(31-28(32)36)20-8-11-22(12-9-20)37-15-14-33/h3-13,16,18,24-25,33H,14-15H2,1-2H3,(H,30,34)(H,31,36)/t18-,24+,25?/m0/s1.

What are the key properties of (3S)-2-[(4R)-4-[4-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(4-iodo-2-methylphenyl)-3-phenylbutanamide?

(3S)-2-[(4R)-4-[4-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(4-iodo-2-methylphenyl)-3-phenylbutanamide has a molecular weight of 613.45 g/mol, XLogP of 4.37, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(4R)-4-[4-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-N-(4-iodo-2-methylphenyl)-3-phenylbutanamide is sourced from PubChem (CID 71080775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).