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

C39H50N4O6Si2 — CID 10509123

IUPACN-[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-hydroxyiminomethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@]1(/C=N/O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C39H50N4O6Si2/c1-37(2,3)50(7,8)49-32-26-34(43-25-24-33(42-36(43)45)41-35(44)29-18-12-9-13-19-29)48-39(32,27-40-46)28-47-51(38(4,5)6,30-20-14-10-15-21-30)31-22-16-11-17-23-31/h9-25,27,32,34,46H,26,28H2,1-8H3,(H,41,42,44,45)/b40-27+/t32-,34+,39+/m0/s1
InChIKeyWBQFTGXXOOZVKY-KLHYUTRVSA-N
MW727.02 g/mol
LogP6.58
Rot. Bonds11

About N-[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-hydroxyiminomethyl]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-[(E)-hydroxyiminomethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 10509123) has the molecular formula C39H50N4O6Si2 and a molecular weight of 727.02 g/mol. Its IUPAC name is N-[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-hydroxyiminomethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-hydroxyiminomethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
PubChem CID10509123
Molecular FormulaC39H50N4O6Si2
Molecular Weight727.02 g/mol
Exact Mass726.33
IUPAC NameN-[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-hydroxyiminomethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@]1(/C=N/O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C39H50N4O6Si2/c1-37(2,3)50(7,8)49-32-26-34(43-25-24-33(42-36(43)45)41-35(44)29-18-12-9-13-19-29)48-39(32,27-40-46)28-47-51(38(4,5)6,30-20-14-10-15-21-30)31-22-16-11-17-23-31/h9-25,27,32,34,46H,26,28H2,1-8H3,(H,41,42,44,45)/b40-27+/t32-,34+,39+/m0/s1
InChIKeyWBQFTGXXOOZVKY-KLHYUTRVSA-N
XLogP6.58
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.02
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-[(E)-hydroxyiminomethyl]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-[(E)-hydroxyiminomethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 10509123) is N-[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-hydroxyiminomethyl]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-[(E)-hydroxyiminomethyl]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-[(E)-hydroxyiminomethyl]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=N/O)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-[(E)-hydroxyiminomethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is WBQFTGXXOOZVKY-KLHYUTRVSA-N. The full InChI is InChI=1S/C39H50N4O6Si2/c1-37(2,3)50(7,8)49-32-26-34(43-25-24-33(42-36(43)45)41-35(44)29-18-12-9-13-19-29)48-39(32,27-40-46)28-47-51(38(4,5)6,30-20-14-10-15-21-30)31-22-16-11-17-23-31/h9-25,27,32,34,46H,26,28H2,1-8H3,(H,41,42,44,45)/b40-27+/t32-,34+,39+/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-[(E)-hydroxyiminomethyl]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-[(E)-hydroxyiminomethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 727.02 g/mol, XLogP of 6.58, 11 rotatable bonds, 2 hydrogen bond donors, and 9 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-[(E)-hydroxyiminomethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 10509123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).