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

C29H29N3O6 — CID 41002056

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

ethyl 3-[[2-[(4R)-3-[(3-methoxyphenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 41002056) has the molecular formula C29H29N3O6 and a molecular weight of 515.57 g/mol. Its IUPAC name is ethyl 3-[[2-[(4R)-3-[(3-methoxyphenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[(4R)-3-[(3-methoxyphenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
• PubChem CID: 41002056
• Molecular Formula: C29H29N3O6
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.21
• IUPAC Name: ethyl 3-[[2-[(4R)-3-[(3-methoxyphenyl)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)N2Cc2cccc(OC)c2)c1
• InChI: InChI=1S/C29H29N3O6/c1-4-38-28(35)21-10-7-11-22(16-21)30-26(33)17-25-27(34)32(23-12-5-8-19(2)14-23)29(36)31(25)18-20-9-6-13-24(15-20)37-3/h5-16,25H,4,17-18H2,1-3H3,(H,30,33)/t25-/m1/s1
• InChIKey: BDCOYUVVGGTLKL-RUZDIDTESA-N
• XLogP: 4.55
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	4.55
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]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 3-[[2-[(4R)-3-[(3-methoxyphenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate (CID 41002056) is ethyl 3-[[2-[(4R)-3-[(3-methoxyphenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate.

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

The canonical SMILES for ethyl 3-[[2-[(4R)-3-[(3-methoxyphenyl)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)N2Cc2cccc(OC)c2)c1.

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

The InChIKey is BDCOYUVVGGTLKL-RUZDIDTESA-N. The full InChI is InChI=1S/C29H29N3O6/c1-4-38-28(35)21-10-7-11-22(16-21)30-26(33)17-25-27(34)32(23-12-5-8-19(2)14-23)29(36)31(25)18-20-9-6-13-24(15-20)37-3/h5-16,25H,4,17-18H2,1-3H3,(H,30,33)/t25-/m1/s1.

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

ethyl 3-[[2-[(4R)-3-[(3-methoxyphenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 515.57 g/mol, XLogP of 4.55, 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]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 41002056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).