ethyl 3-[[2-[(4R)-3-[(3-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate

C28H27N3O6 — CID 41002054

About ethyl 3-[[2-[(4R)-3-[(3-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate

ethyl 3-[[2-[(4R)-3-[(3-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 41002054) has the molecular formula C28H27N3O6 and a molecular weight of 501.54 g/mol. Its IUPAC name is ethyl 3-[[2-[(4R)-3-[(3-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[(4R)-3-[(3-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
• PubChem CID: 41002054
• Molecular Formula: C28H27N3O6
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.19
• IUPAC Name: ethyl 3-[[2-[(4R)-3-[(3-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1cccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2cccc(OC)c2)c1
• InChI: InChI=1S/C28H27N3O6/c1-3-37-27(34)20-10-8-11-21(16-20)29-25(32)17-24-26(33)31(22-12-5-4-6-13-22)28(35)30(24)18-19-9-7-14-23(15-19)36-2/h4-16,24H,3,17-18H2,1-2H3,(H,29,32)/t24-/m1/s1
• InChIKey: HHSJUZVFDWCTGD-XMMPIXPASA-N
• XLogP: 4.24
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(4R)-3-[(3-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 3-[[2-[(4R)-3-[(3-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate (CID 41002054) is ethyl 3-[[2-[(4R)-3-[(3-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 3-[[2-[(4R)-3-[(3-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 3-[[2-[(4R)-3-[(3-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2cccc(OC)c2)c1.

What is the InChIKey of ethyl 3-[[2-[(4R)-3-[(3-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate?

The InChIKey is HHSJUZVFDWCTGD-XMMPIXPASA-N. The full InChI is InChI=1S/C28H27N3O6/c1-3-37-27(34)20-10-8-11-21(16-20)29-25(32)17-24-26(33)31(22-12-5-4-6-13-22)28(35)30(24)18-19-9-7-14-23(15-19)36-2/h4-16,24H,3,17-18H2,1-2H3,(H,29,32)/t24-/m1/s1.

What are the key properties of ethyl 3-[[2-[(4R)-3-[(3-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate?

ethyl 3-[[2-[(4R)-3-[(3-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 501.54 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[(4R)-3-[(3-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 41002054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).