N-[1-[(2R,3R,4S)-5-[(1S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C44H50FN3O7Si — CID 89043656

About N-[1-[(2R,3R,4S)-5-[(1S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R,3R,4S)-5-[(1S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 89043656) has the molecular formula C44H50FN3O7Si and a molecular weight of 779.98 g/mol. Its IUPAC name is N-[1-[(2R,3R,4S)-5-[(1S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(2R,3R,4S)-5-[(1S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 89043656
• Molecular Formula: C44H50FN3O7Si
• Molecular Weight: 779.98 g/mol
• Exact Mass: 779.34
• IUPAC Name: N-[1-[(2R,3R,4S)-5-[(1S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• SMILES: COc1ccc(C(O[C@@H](C)C2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@H](F)[C@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C44H50FN3O7Si/c1-29(54-44(31-17-13-10-14-18-31,32-19-23-34(51-5)24-20-32)33-21-25-35(52-6)26-22-33)38-39(55-56(7,8)43(2,3)4)37(45)41(53-38)48-28-27-36(47-42(48)50)46-40(49)30-15-11-9-12-16-30/h9-29,37-39,41H,1-8H3,(H,46,47,49,50)/t29-,37+,38?,39+,41+/m0/s1
• InChIKey: XCCHARGVEPDVJS-WELGYMAASA-N
• XLogP: 8.54
• TPSA: 110.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.98
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,3R,4S)-5-[(1S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[(2R,3R,4S)-5-[(1S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 89043656) is N-[1-[(2R,3R,4S)-5-[(1S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[(2R,3R,4S)-5-[(1S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The canonical SMILES for N-[1-[(2R,3R,4S)-5-[(1S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is COc1ccc(C(O[C@@H](C)C2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@H](F)[C@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[1-[(2R,3R,4S)-5-[(1S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The InChIKey is XCCHARGVEPDVJS-WELGYMAASA-N. The full InChI is InChI=1S/C44H50FN3O7Si/c1-29(54-44(31-17-13-10-14-18-31,32-19-23-34(51-5)24-20-32)33-21-25-35(52-6)26-22-33)38-39(55-56(7,8)43(2,3)4)37(45)41(53-38)48-28-27-36(47-42(48)50)46-40(49)30-15-11-9-12-16-30/h9-29,37-39,41H,1-8H3,(H,46,47,49,50)/t29-,37+,38?,39+,41+/m0/s1.

What are the key properties of N-[1-[(2R,3R,4S)-5-[(1S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

N-[1-[(2R,3R,4S)-5-[(1S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 779.98 g/mol, XLogP of 8.54, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,3R,4S)-5-[(1S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 89043656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).