N-[1-[(2R,4S,5S)-4-hydroxy-5-[(1S)-1-methoxy-1-methylperoxy-2,2,2-triphenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C37H35N3O7 — CID 99650389

IUPACN-[1-[(2R,4S,5S)-4-hydroxy-5-[(1S)-1-methoxy-1-methylperoxy-2,2,2-triphenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCOO[C@](OC)([C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C[C@@H]1O)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H35N3O7/c1-44-37(47-45-2,36(27-17-9-4-10-18-27,28-19-11-5-12-20-28)29-21-13-6-14-22-29)33-30(41)25-32(46-33)40-24-23-31(39-35(40)43)38-34(42)26-15-7-3-8-16-26/h3-24,30,32-33,41H,25H2,1-2H3,(H,38,39,42,43)/t30-,32+,33-,37+/m0/s1
InChIKeyZNRWTKPHNVKIJB-XOGYCULLSA-N
MW633.70 g/mol
LogP5.10
Rot. Bonds11

About N-[1-[(2R,4S,5S)-4-hydroxy-5-[(1S)-1-methoxy-1-methylperoxy-2,2,2-triphenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R,4S,5S)-4-hydroxy-5-[(1S)-1-methoxy-1-methylperoxy-2,2,2-triphenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 99650389) has the molecular formula C37H35N3O7 and a molecular weight of 633.70 g/mol. Its IUPAC name is N-[1-[(2R,4S,5S)-4-hydroxy-5-[(1S)-1-methoxy-1-methylperoxy-2,2,2-triphenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(2R,4S,5S)-4-hydroxy-5-[(1S)-1-methoxy-1-methylperoxy-2,2,2-triphenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
PubChem CID99650389
Molecular FormulaC37H35N3O7
Molecular Weight633.70 g/mol
Exact Mass633.25
IUPAC NameN-[1-[(2R,4S,5S)-4-hydroxy-5-[(1S)-1-methoxy-1-methylperoxy-2,2,2-triphenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCOO[C@](OC)([C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C[C@@H]1O)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H35N3O7/c1-44-37(47-45-2,36(27-17-9-4-10-18-27,28-19-11-5-12-20-28)29-21-13-6-14-22-29)33-30(41)25-32(46-33)40-24-23-31(39-35(40)43)38-34(42)26-15-7-3-8-16-26/h3-24,30,32-33,41H,25H2,1-2H3,(H,38,39,42,43)/t30-,32+,33-,37+/m0/s1
InChIKeyZNRWTKPHNVKIJB-XOGYCULLSA-N
XLogP5.10
TPSA121.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.70
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,4S,5S)-4-hydroxy-5-[(1S)-1-methoxy-1-methylperoxy-2,2,2-triphenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-[(2R,4S,5S)-4-hydroxy-5-[(1S)-1-methoxy-1-methylperoxy-2,2,2-triphenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 99650389) is N-[1-[(2R,4S,5S)-4-hydroxy-5-[(1S)-1-methoxy-1-methylperoxy-2,2,2-triphenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(2R,4S,5S)-4-hydroxy-5-[(1S)-1-methoxy-1-methylperoxy-2,2,2-triphenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(2R,4S,5S)-4-hydroxy-5-[(1S)-1-methoxy-1-methylperoxy-2,2,2-triphenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is COO[C@](OC)([C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C[C@@H]1O)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[1-[(2R,4S,5S)-4-hydroxy-5-[(1S)-1-methoxy-1-methylperoxy-2,2,2-triphenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is ZNRWTKPHNVKIJB-XOGYCULLSA-N. The full InChI is InChI=1S/C37H35N3O7/c1-44-37(47-45-2,36(27-17-9-4-10-18-27,28-19-11-5-12-20-28)29-21-13-6-14-22-29)33-30(41)25-32(46-33)40-24-23-31(39-35(40)43)38-34(42)26-15-7-3-8-16-26/h3-24,30,32-33,41H,25H2,1-2H3,(H,38,39,42,43)/t30-,32+,33-,37+/m0/s1.
What are the key properties of N-[1-[(2R,4S,5S)-4-hydroxy-5-[(1S)-1-methoxy-1-methylperoxy-2,2,2-triphenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
N-[1-[(2R,4S,5S)-4-hydroxy-5-[(1S)-1-methoxy-1-methylperoxy-2,2,2-triphenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 633.70 g/mol, XLogP of 5.10, 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,5S)-4-hydroxy-5-[(1S)-1-methoxy-1-methylperoxy-2,2,2-triphenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 99650389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).