(2,5-dioxopyrrolidin-1-yl) 3-[4-[bis(4-methoxyphenyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]methyl]phenyl]propanoate

C38H39N3O10 — CID 89211304

About (2,5-dioxopyrrolidin-1-yl) 3-[4-[bis(4-methoxyphenyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]methyl]phenyl]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[4-[bis(4-methoxyphenyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]methyl]phenyl]propanoate (PubChem CID 89211304) has the molecular formula C38H39N3O10 and a molecular weight of 697.74 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[4-[bis(4-methoxyphenyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]methyl]phenyl]propanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 3-[4-[bis(4-methoxyphenyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]methyl]phenyl]propanoate
• PubChem CID: 89211304
• Molecular Formula: C38H39N3O10
• Molecular Weight: 697.74 g/mol
• Exact Mass: 697.26
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[4-[bis(4-methoxyphenyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]methyl]phenyl]propanoate
• SMILES: COc1ccc(C(OC[C@@H]2CC[C@H](n3cc(C)c(=O)[nH]c3=O)O2)(c2ccc(CCC(=O)ON3C(=O)CCC3=O)cc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C38H39N3O10/c1-24-22-40(37(46)39-36(24)45)34-20-17-31(50-34)23-49-38(27-9-13-29(47-2)14-10-27,28-11-15-30(48-3)16-12-28)26-7-4-25(5-8-26)6-21-35(44)51-41-32(42)18-19-33(41)43/h4-5,7-16,22,31,34H,6,17-21,23H2,1-3H3,(H,39,45,46)/t31-,34+/m0/s1
• InChIKey: VXOXQADBCWUPRH-AFPLUKJUSA-N
• XLogP: 4.09
• TPSA: 155.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.74
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[4-[bis(4-methoxyphenyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]methyl]phenyl]propanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[4-[bis(4-methoxyphenyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]methyl]phenyl]propanoate (CID 89211304) is (2,5-dioxopyrrolidin-1-yl) 3-[4-[bis(4-methoxyphenyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]methyl]phenyl]propanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[4-[bis(4-methoxyphenyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]methyl]phenyl]propanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[4-[bis(4-methoxyphenyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]methyl]phenyl]propanoate is COc1ccc(C(OC[C@@H]2CC[C@H](n3cc(C)c(=O)[nH]c3=O)O2)(c2ccc(CCC(=O)ON3C(=O)CCC3=O)cc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[4-[bis(4-methoxyphenyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]methyl]phenyl]propanoate?

The InChIKey is VXOXQADBCWUPRH-AFPLUKJUSA-N. The full InChI is InChI=1S/C38H39N3O10/c1-24-22-40(37(46)39-36(24)45)34-20-17-31(50-34)23-49-38(27-9-13-29(47-2)14-10-27,28-11-15-30(48-3)16-12-28)26-7-4-25(5-8-26)6-21-35(44)51-41-32(42)18-19-33(41)43/h4-5,7-16,22,31,34H,6,17-21,23H2,1-3H3,(H,39,45,46)/t31-,34+/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[4-[bis(4-methoxyphenyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]methyl]phenyl]propanoate?

(2,5-dioxopyrrolidin-1-yl) 3-[4-[bis(4-methoxyphenyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]methyl]phenyl]propanoate has a molecular weight of 697.74 g/mol, XLogP of 4.09, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 3-[4-[bis(4-methoxyphenyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]methyl]phenyl]propanoate is sourced from PubChem (CID 89211304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).