4-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine

C41H51N3O11 — CID 138376012

About 4-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine

4-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine (PubChem CID 138376012) has the molecular formula C41H51N3O11 and a molecular weight of 761.87 g/mol. Its IUPAC name is 4-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine.

Molecular Properties

• Compound Name: 4-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine
• PubChem CID: 138376012
• Molecular Formula: C41H51N3O11
• Molecular Weight: 761.87 g/mol
• Exact Mass: 761.35
• IUPAC Name: 4-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine
• SMILES: CCN(CC)CC.COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC)[C@@H]2OC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C35H36N2O11.C6H15N/c1-43-25-13-9-23(10-14-25)35(22-7-5-4-6-8-22,24-11-15-26(44-2)16-12-24)46-21-27-31(48-30(41)18-17-29(39)40)32(45-3)33(47-27)37-20-19-28(38)36-34(37)42;1-4-7(5-2)6-3/h4-16,19-20,27,31-33H,17-18,21H2,1-3H3,(H,39,40)(H,36,38,42);4-6H2,1-3H3/t27-,31-,32-,33-;/m1./s1
• InChIKey: NSOHGEALAZXRED-JLUFNGKWSA-N
• XLogP: 4.60
• TPSA: 167.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.87
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine?

The IUPAC name of 4-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine (CID 138376012) is 4-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine.

What is the SMILES notation for 4-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine?

The canonical SMILES for 4-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine is CCN(CC)CC.COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC)[C@@H]2OC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 4-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine?

The InChIKey is NSOHGEALAZXRED-JLUFNGKWSA-N. The full InChI is InChI=1S/C35H36N2O11.C6H15N/c1-43-25-13-9-23(10-14-25)35(22-7-5-4-6-8-22,24-11-15-26(44-2)16-12-24)46-21-27-31(48-30(41)18-17-29(39)40)32(45-3)33(47-27)37-20-19-28(38)36-34(37)42;1-4-7(5-2)6-3/h4-16,19-20,27,31-33H,17-18,21H2,1-3H3,(H,39,40)(H,36,38,42);4-6H2,1-3H3/t27-,31-,32-,33-;/m1./s1.

What are the key properties of 4-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine?

4-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine has a molecular weight of 761.87 g/mol, XLogP of 4.60, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine is sourced from PubChem (CID 138376012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).