N-[1-[(2S,3R,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C36H33N3O7 — CID 98067194

About N-[1-[(2S,3R,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2S,3R,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 98067194) has the molecular formula C36H33N3O7 and a molecular weight of 619.67 g/mol. Its IUPAC name is N-[1-[(2S,3R,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(2S,3R,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 98067194
• Molecular Formula: C36H33N3O7
• Molecular Weight: 619.67 g/mol
• Exact Mass: 619.23
• IUPAC Name: N-[1-[(2S,3R,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• SMILES: COc1ccc(C(O[C@@H]2CO[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C36H33N3O7/c1-43-28-17-13-26(14-18-28)36(25-11-7-4-8-12-25,27-15-19-29(44-2)20-16-27)46-30-23-45-34(32(30)40)39-22-21-31(38-35(39)42)37-33(41)24-9-5-3-6-10-24/h3-22,30,32,34,40H,23H2,1-2H3,(H,37,38,41,42)/t30-,32-,34+/m1/s1
• InChIKey: DUUUIECLFYEGNZ-PXTZSQHASA-N
• XLogP: 4.78
• TPSA: 121.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.67
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
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 N-[1-[(2S,3R,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[(2S,3R,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 98067194) is N-[1-[(2S,3R,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

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

The canonical SMILES for N-[1-[(2S,3R,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is COc1ccc(C(O[C@@H]2CO[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

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

The InChIKey is DUUUIECLFYEGNZ-PXTZSQHASA-N. The full InChI is InChI=1S/C36H33N3O7/c1-43-28-17-13-26(14-18-28)36(25-11-7-4-8-12-25,27-15-19-29(44-2)20-16-27)46-30-23-45-34(32(30)40)39-22-21-31(38-35(39)42)37-33(41)24-9-5-3-6-10-24/h3-22,30,32,34,40H,23H2,1-2H3,(H,37,38,41,42)/t30-,32-,34+/m1/s1.

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

N-[1-[(2S,3R,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 619.67 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2S,3R,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 98067194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).