2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl]oxybutanedioic acid

C38H41N3O11 — CID 71434931

About 2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl]oxybutanedioic acid

2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl]oxybutanedioic acid (PubChem CID 71434931) has the molecular formula C38H41N3O11 and a molecular weight of 715.76 g/mol. Its IUPAC name is 2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl]oxybutanedioic acid.

Molecular Properties

• Compound Name: 2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl]oxybutanedioic acid
• PubChem CID: 71434931
• Molecular Formula: C38H41N3O11
• Molecular Weight: 715.76 g/mol
• Exact Mass: 715.27
• IUPAC Name: 2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl]oxybutanedioic acid
• SMILES: COc1ccc(C(OCC2OC(n3ccc(NC(=O)C(C)C)nc3=O)CC2OC(CC(=O)O)C(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C38H41N3O11/c1-23(2)35(44)39-32-18-19-41(37(47)40-32)33-20-29(51-30(36(45)46)21-34(42)43)31(52-33)22-50-38(24-8-6-5-7-9-24,25-10-14-27(48-3)15-11-25)26-12-16-28(49-4)17-13-26/h5-19,23,29-31,33H,20-22H2,1-4H3,(H,42,43)(H,45,46)(H,39,40,44,47)
• InChIKey: YBSODWQVVFRKLQ-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 184.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.76
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl]oxybutanedioic acid?

The IUPAC name of 2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl]oxybutanedioic acid (CID 71434931) is 2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl]oxybutanedioic acid.

What is the SMILES notation for 2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl]oxybutanedioic acid?

The canonical SMILES for 2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl]oxybutanedioic acid is COc1ccc(C(OCC2OC(n3ccc(NC(=O)C(C)C)nc3=O)CC2OC(CC(=O)O)C(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl]oxybutanedioic acid?

The InChIKey is YBSODWQVVFRKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N3O11/c1-23(2)35(44)39-32-18-19-41(37(47)40-32)33-20-29(51-30(36(45)46)21-34(42)43)31(52-33)22-50-38(24-8-6-5-7-9-24,25-10-14-27(48-3)15-11-25)26-12-16-28(49-4)17-13-26/h5-19,23,29-31,33H,20-22H2,1-4H3,(H,42,43)(H,45,46)(H,39,40,44,47).

What are the key properties of 2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl]oxybutanedioic acid?

2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl]oxybutanedioic acid has a molecular weight of 715.76 g/mol, XLogP of 4.46, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl]oxybutanedioic acid is sourced from PubChem (CID 71434931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).