ethyl 3-[[2-[(4R)-1-(4-ethoxyphenyl)-2,5-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate

C28H28N4O6 — CID 28701661

About ethyl 3-[[2-[(4R)-1-(4-ethoxyphenyl)-2,5-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate

ethyl 3-[[2-[(4R)-1-(4-ethoxyphenyl)-2,5-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 28701661) has the molecular formula C28H28N4O6 and a molecular weight of 516.55 g/mol. Its IUPAC name is ethyl 3-[[2-[(4R)-1-(4-ethoxyphenyl)-2,5-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[(4R)-1-(4-ethoxyphenyl)-2,5-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
• PubChem CID: 28701661
• Molecular Formula: C28H28N4O6
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.20
• IUPAC Name: ethyl 3-[[2-[(4R)-1-(4-ethoxyphenyl)-2,5-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1cccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)N2Cc2ccccn2)c1
• InChI: InChI=1S/C28H28N4O6/c1-3-37-23-13-11-22(12-14-23)32-26(34)24(31(28(32)36)18-21-9-5-6-15-29-21)17-25(33)30-20-10-7-8-19(16-20)27(35)38-4-2/h5-16,24H,3-4,17-18H2,1-2H3,(H,30,33)/t24-/m1/s1
• InChIKey: QJLYBPDRAJVZGL-XMMPIXPASA-N
• XLogP: 4.02
• TPSA: 118.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(4R)-1-(4-ethoxyphenyl)-2,5-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 3-[[2-[(4R)-1-(4-ethoxyphenyl)-2,5-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate (CID 28701661) is ethyl 3-[[2-[(4R)-1-(4-ethoxyphenyl)-2,5-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 3-[[2-[(4R)-1-(4-ethoxyphenyl)-2,5-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 3-[[2-[(4R)-1-(4-ethoxyphenyl)-2,5-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)N2Cc2ccccn2)c1.

What is the InChIKey of ethyl 3-[[2-[(4R)-1-(4-ethoxyphenyl)-2,5-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate?

The InChIKey is QJLYBPDRAJVZGL-XMMPIXPASA-N. The full InChI is InChI=1S/C28H28N4O6/c1-3-37-23-13-11-22(12-14-23)32-26(34)24(31(28(32)36)18-21-9-5-6-15-29-21)17-25(33)30-20-10-7-8-19(16-20)27(35)38-4-2/h5-16,24H,3-4,17-18H2,1-2H3,(H,30,33)/t24-/m1/s1.

What are the key properties of ethyl 3-[[2-[(4R)-1-(4-ethoxyphenyl)-2,5-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate?

ethyl 3-[[2-[(4R)-1-(4-ethoxyphenyl)-2,5-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 516.55 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[(4R)-1-(4-ethoxyphenyl)-2,5-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 28701661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).