N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxy)-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide

C36H38N4O9 — CID 86630722

About N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxy)-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide

N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxy)-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide (PubChem CID 86630722) has the molecular formula C36H38N4O9 and a molecular weight of 670.72 g/mol. Its IUPAC name is N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxy)-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxy)-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
• PubChem CID: 86630722
• Molecular Formula: C36H38N4O9
• Molecular Weight: 670.72 g/mol
• Exact Mass: 670.26
• IUPAC Name: N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxy)-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(C)=O)nc3=O)[C@H](OCOCCC#N)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C36H38N4O9/c1-24(41)38-31-18-20-40(35(43)39-31)34-33(47-23-46-21-7-19-37)32(42)30(49-34)22-48-36(25-8-5-4-6-9-25,26-10-14-28(44-2)15-11-26)27-12-16-29(45-3)17-13-27/h4-6,8-18,20,30,32-34,42H,7,21-23H2,1-3H3,(H,38,39,41,43)/t30-,32-,33-,34-/m1/s1
• InChIKey: AAVRBLKQUFUEJS-DWNQJFHRSA-N
• XLogP: 3.76
• TPSA: 163.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.72
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxy)-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide (CID 86630722) is N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxy)-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide.

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

The canonical SMILES for N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxy)-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(C)=O)nc3=O)[C@H](OCOCCC#N)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

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

The InChIKey is AAVRBLKQUFUEJS-DWNQJFHRSA-N. The full InChI is InChI=1S/C36H38N4O9/c1-24(41)38-31-18-20-40(35(43)39-31)34-33(47-23-46-21-7-19-37)32(42)30(49-34)22-48-36(25-8-5-4-6-9-25,26-10-14-28(44-2)15-11-26)27-12-16-29(45-3)17-13-27/h4-6,8-18,20,30,32-34,42H,7,21-23H2,1-3H3,(H,38,39,41,43)/t30-,32-,33-,34-/m1/s1.

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

N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxy)-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide has a molecular weight of 670.72 g/mol, XLogP of 3.76, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxy)-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide is sourced from PubChem (CID 86630722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).