4-[(2R,3S,5R)-2-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid

C34H35N3O8 — CID 101485520

About 4-[(2R,3S,5R)-2-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid

4-[(2R,3S,5R)-2-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid (PubChem CID 101485520) has the molecular formula C34H35N3O8 and a molecular weight of 613.67 g/mol. Its IUPAC name is 4-[(2R,3S,5R)-2-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(2R,3S,5R)-2-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
• PubChem CID: 101485520
• Molecular Formula: C34H35N3O8
• Molecular Weight: 613.67 g/mol
• Exact Mass: 613.24
• IUPAC Name: 4-[(2R,3S,5R)-2-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
• SMILES: COc1ccc(C(NC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OC(=O)CCC(=O)O)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C34H35N3O8/c1-22-21-37(33(42)36-32(22)41)29-19-27(45-31(40)18-17-30(38)39)28(44-29)20-35-34(23-9-5-3-6-10-23,24-11-7-4-8-12-24)25-13-15-26(43-2)16-14-25/h3-16,21,27-29,35H,17-20H2,1-2H3,(H,38,39)(H,36,41,42)/t27-,28+,29+/m0/s1
• InChIKey: PQMUUMQDJYZWBP-ZGIBFIJWSA-N
• XLogP: 3.50
• TPSA: 148.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.67
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S,5R)-2-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid?

The IUPAC name of 4-[(2R,3S,5R)-2-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid (CID 101485520) is 4-[(2R,3S,5R)-2-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[(2R,3S,5R)-2-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid?

The canonical SMILES for 4-[(2R,3S,5R)-2-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid is COc1ccc(C(NC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OC(=O)CCC(=O)O)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-[(2R,3S,5R)-2-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid?

The InChIKey is PQMUUMQDJYZWBP-ZGIBFIJWSA-N. The full InChI is InChI=1S/C34H35N3O8/c1-22-21-37(33(42)36-32(22)41)29-19-27(45-31(40)18-17-30(38)39)28(44-29)20-35-34(23-9-5-3-6-10-23,24-11-7-4-8-12-24)25-13-15-26(43-2)16-14-25/h3-16,21,27-29,35H,17-20H2,1-2H3,(H,38,39)(H,36,41,42)/t27-,28+,29+/m0/s1.

What are the key properties of 4-[(2R,3S,5R)-2-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid?

4-[(2R,3S,5R)-2-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid has a molecular weight of 613.67 g/mol, XLogP of 3.50, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,3S,5R)-2-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 101485520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).