N-[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(Z)-2-chloroethenyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C40H50ClN3O5Si2 — CID 10580878

About N-[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(Z)-2-chloroethenyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(Z)-2-chloroethenyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 10580878) has the molecular formula C40H50ClN3O5Si2 and a molecular weight of 744.48 g/mol. Its IUPAC name is N-[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(Z)-2-chloroethenyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(Z)-2-chloroethenyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 10580878
• Molecular Formula: C40H50ClN3O5Si2
• Molecular Weight: 744.48 g/mol
• Exact Mass: 743.30
• IUPAC Name: N-[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(Z)-2-chloroethenyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• SMILES: CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@]1(/C=C\Cl)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C40H50ClN3O5Si2/c1-38(2,3)50(7,8)49-33-28-35(44-27-24-34(43-37(44)46)42-36(45)30-18-12-9-13-19-30)48-40(33,25-26-41)29-47-51(39(4,5)6,31-20-14-10-15-21-31)32-22-16-11-17-23-32/h9-27,33,35H,28-29H2,1-8H3,(H,42,43,45,46)/b26-25-/t33-,35+,40+/m0/s1
• InChIKey: OIRTVGOSTDUDRU-PLMSFHIMSA-N
• XLogP: 7.87
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.48
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(Z)-2-chloroethenyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(Z)-2-chloroethenyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 10580878) is N-[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(Z)-2-chloroethenyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(Z)-2-chloroethenyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The canonical SMILES for N-[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(Z)-2-chloroethenyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@]1(/C=C\Cl)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of N-[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(Z)-2-chloroethenyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The InChIKey is OIRTVGOSTDUDRU-PLMSFHIMSA-N. The full InChI is InChI=1S/C40H50ClN3O5Si2/c1-38(2,3)50(7,8)49-33-28-35(44-27-24-34(43-37(44)46)42-36(45)30-18-12-9-13-19-30)48-40(33,25-26-41)29-47-51(39(4,5)6,31-20-14-10-15-21-31)32-22-16-11-17-23-32/h9-27,33,35H,28-29H2,1-8H3,(H,42,43,45,46)/b26-25-/t33-,35+,40+/m0/s1.

What are the key properties of N-[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(Z)-2-chloroethenyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

N-[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(Z)-2-chloroethenyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 744.48 g/mol, XLogP of 7.87, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(Z)-2-chloroethenyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 10580878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).