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

C27H26N4O6 — CID 28698571

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

ethyl 3-[[2-[(4S)-1-(3-methoxyphenyl)-2,5-dioxo-3-(pyridin-3-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 28698571) has the molecular formula C27H26N4O6 and a molecular weight of 502.53 g/mol. Its IUPAC name is ethyl 3-[[2-[(4S)-1-(3-methoxyphenyl)-2,5-dioxo-3-(pyridin-3-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[(4S)-1-(3-methoxyphenyl)-2,5-dioxo-3-(pyridin-3-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
• PubChem CID: 28698571
• Molecular Formula: C27H26N4O6
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.19
• IUPAC Name: ethyl 3-[[2-[(4S)-1-(3-methoxyphenyl)-2,5-dioxo-3-(pyridin-3-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1cccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2cccnc2)c1
• InChI: InChI=1S/C27H26N4O6/c1-3-37-26(34)19-8-4-9-20(13-19)29-24(32)15-23-25(33)31(21-10-5-11-22(14-21)36-2)27(35)30(23)17-18-7-6-12-28-16-18/h4-14,16,23H,3,15,17H2,1-2H3,(H,29,32)/t23-/m0/s1
• InChIKey: INWDJVOFQCNBRY-QHCPKHFHSA-N
• XLogP: 3.63
• TPSA: 118.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	3.63
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-[(4S)-1-(3-methoxyphenyl)-2,5-dioxo-3-(pyridin-3-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 3-[[2-[(4S)-1-(3-methoxyphenyl)-2,5-dioxo-3-(pyridin-3-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate (CID 28698571) is ethyl 3-[[2-[(4S)-1-(3-methoxyphenyl)-2,5-dioxo-3-(pyridin-3-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate.

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

The canonical SMILES for ethyl 3-[[2-[(4S)-1-(3-methoxyphenyl)-2,5-dioxo-3-(pyridin-3-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2cccnc2)c1.

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

The InChIKey is INWDJVOFQCNBRY-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H26N4O6/c1-3-37-26(34)19-8-4-9-20(13-19)29-24(32)15-23-25(33)31(21-10-5-11-22(14-21)36-2)27(35)30(23)17-18-7-6-12-28-16-18/h4-14,16,23H,3,15,17H2,1-2H3,(H,29,32)/t23-/m0/s1.

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

ethyl 3-[[2-[(4S)-1-(3-methoxyphenyl)-2,5-dioxo-3-(pyridin-3-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 502.53 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[(4S)-1-(3-methoxyphenyl)-2,5-dioxo-3-(pyridin-3-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 28698571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).