ethyl 3-[[2-[(4S)-3-[(4-fluorophenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate

C28H26FN3O5 — CID 41284888

About ethyl 3-[[2-[(4S)-3-[(4-fluorophenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate

ethyl 3-[[2-[(4S)-3-[(4-fluorophenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 41284888) has the molecular formula C28H26FN3O5 and a molecular weight of 503.53 g/mol. Its IUPAC name is ethyl 3-[[2-[(4S)-3-[(4-fluorophenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[(4S)-3-[(4-fluorophenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
• PubChem CID: 41284888
• Molecular Formula: C28H26FN3O5
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.19
• IUPAC Name: ethyl 3-[[2-[(4S)-3-[(4-fluorophenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1cccc(NC(=O)C[C@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2ccc(F)cc2)c1
• InChI: InChI=1S/C28H26FN3O5/c1-3-37-27(35)20-7-5-8-22(15-20)30-25(33)16-24-26(34)32(23-9-4-6-18(2)14-23)28(36)31(24)17-19-10-12-21(29)13-11-19/h4-15,24H,3,16-17H2,1-2H3,(H,30,33)/t24-/m0/s1
• InChIKey: PKNIJHFEQWAGBS-DEOSSOPVSA-N
• XLogP: 4.68
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(4S)-3-[(4-fluorophenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 3-[[2-[(4S)-3-[(4-fluorophenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate (CID 41284888) is ethyl 3-[[2-[(4S)-3-[(4-fluorophenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 3-[[2-[(4S)-3-[(4-fluorophenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 3-[[2-[(4S)-3-[(4-fluorophenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)C[C@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2ccc(F)cc2)c1.

What is the InChIKey of ethyl 3-[[2-[(4S)-3-[(4-fluorophenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate?

The InChIKey is PKNIJHFEQWAGBS-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H26FN3O5/c1-3-37-27(35)20-7-5-8-22(15-20)30-25(33)16-24-26(34)32(23-9-4-6-18(2)14-23)28(36)31(24)17-19-10-12-21(29)13-11-19/h4-15,24H,3,16-17H2,1-2H3,(H,30,33)/t24-/m0/s1.

What are the key properties of ethyl 3-[[2-[(4S)-3-[(4-fluorophenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate?

ethyl 3-[[2-[(4S)-3-[(4-fluorophenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 503.53 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[(4S)-3-[(4-fluorophenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 41284888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).