2-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-N,N-didecylacetamide

C52H73N3O9 — CID 170709493

About 2-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-N,N-didecylacetamide

2-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-N,N-didecylacetamide (PubChem CID 170709493) has the molecular formula C52H73N3O9 and a molecular weight of 884.17 g/mol. Its IUPAC name is 2-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-N,N-didecylacetamide.

Molecular Properties

• Compound Name: 2-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-N,N-didecylacetamide
• PubChem CID: 170709493
• Molecular Formula: C52H73N3O9
• Molecular Weight: 884.17 g/mol
• Exact Mass: 883.53
• IUPAC Name: 2-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-N,N-didecylacetamide
• SMILES: CCCCCCCCCCN(CCCCCCCCCC)C(=O)COC1C(O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C52H73N3O9/c1-5-7-9-11-13-15-17-22-35-54(36-23-18-16-14-12-10-8-6-2)47(57)39-62-49-48(58)45(64-50(49)55-37-34-46(56)53-51(55)59)38-63-52(40-24-20-19-21-25-40,41-26-30-43(60-3)31-27-41)42-28-32-44(61-4)33-29-42/h19-21,24-34,37,45,48-50,58H,5-18,22-23,35-36,38-39H2,1-4H3,(H,53,56,59)/t45-,48?,49?,50-/m1/s1
• InChIKey: IEVCLISWGZLEJC-GDGDCZKFSA-N
• XLogP: 9.32
• TPSA: 141.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 30
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.17
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-N,N-didecylacetamide?

The IUPAC name of 2-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-N,N-didecylacetamide (CID 170709493) is 2-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-N,N-didecylacetamide.

What is the SMILES notation for 2-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-N,N-didecylacetamide?

The canonical SMILES for 2-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-N,N-didecylacetamide is CCCCCCCCCCN(CCCCCCCCCC)C(=O)COC1C(O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of 2-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-N,N-didecylacetamide?

The InChIKey is IEVCLISWGZLEJC-GDGDCZKFSA-N. The full InChI is InChI=1S/C52H73N3O9/c1-5-7-9-11-13-15-17-22-35-54(36-23-18-16-14-12-10-8-6-2)47(57)39-62-49-48(58)45(64-50(49)55-37-34-46(56)53-51(55)59)38-63-52(40-24-20-19-21-25-40,41-26-30-43(60-3)31-27-41)42-28-32-44(61-4)33-29-42/h19-21,24-34,37,45,48-50,58H,5-18,22-23,35-36,38-39H2,1-4H3,(H,53,56,59)/t45-,48?,49?,50-/m1/s1.

What are the key properties of 2-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-N,N-didecylacetamide?

2-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-N,N-didecylacetamide has a molecular weight of 884.17 g/mol, XLogP of 9.32, 30 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-N,N-didecylacetamide is sourced from PubChem (CID 170709493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).