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

C45H49F3N4O8Si — CID 11803702

IUPACN-[1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@H](NC(=O)C(F)(F)F)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C45H49F3N4O8Si/c1-43(2,3)61(6,7)60-38-35(28-58-44(30-16-12-9-13-17-30,31-18-22-33(56-4)23-19-31)32-20-24-34(57-5)25-21-32)59-40(37(38)51-41(54)45(46,47)48)52-27-26-36(50-42(52)55)49-39(53)29-14-10-8-11-15-29/h8-27,35,37-38,40H,28H2,1-7H3,(H,51,54)(H,49,50,53,55)/t35-,37-,38-,40-/m1/s1
InChIKeyCJKDMXPNTLRDNW-PKGPUZNISA-N
MW858.99 g/mol
LogP7.86
Rot. Bonds14

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

N-[1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 11803702) has the molecular formula C45H49F3N4O8Si and a molecular weight of 858.99 g/mol. Its IUPAC name is N-[1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
PubChem CID11803702
Molecular FormulaC45H49F3N4O8Si
Molecular Weight858.99 g/mol
Exact Mass858.33
IUPAC NameN-[1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@H](NC(=O)C(F)(F)F)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C45H49F3N4O8Si/c1-43(2,3)61(6,7)60-38-35(28-58-44(30-16-12-9-13-17-30,31-18-22-33(56-4)23-19-31)32-20-24-34(57-5)25-21-32)59-40(37(38)51-41(54)45(46,47)48)52-27-26-36(50-42(52)55)49-39(53)29-14-10-8-11-15-29/h8-27,35,37-38,40H,28H2,1-7H3,(H,51,54)(H,49,50,53,55)/t35-,37-,38-,40-/m1/s1
InChIKeyCJKDMXPNTLRDNW-PKGPUZNISA-N
XLogP7.86
TPSA139.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.99
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide with MolForge

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Related Compounds

N-[1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 11422742
4-[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid
CID 102082461
N-[1-[(2S,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 11093511
N-[1-[(2S,3R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 124937495
N-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 5240352
N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 172642353
N-[1-[(3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 25134283
N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 138375924
CID 102308166
CID 102308166
N-[1-[(2S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 11093414
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(R)-(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 99650118
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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 11803702) is N-[1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@H](NC(=O)C(F)(F)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,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is CJKDMXPNTLRDNW-PKGPUZNISA-N. The full InChI is InChI=1S/C45H49F3N4O8Si/c1-43(2,3)61(6,7)60-38-35(28-58-44(30-16-12-9-13-17-30,31-18-22-33(56-4)23-19-31)32-20-24-34(57-5)25-21-32)59-40(37(38)51-41(54)45(46,47)48)52-27-26-36(50-42(52)55)49-39(53)29-14-10-8-11-15-29/h8-27,35,37-38,40H,28H2,1-7H3,(H,51,54)(H,49,50,53,55)/t35-,37-,38-,40-/m1/s1.
What are the key properties of N-[1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
N-[1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 858.99 g/mol, XLogP of 7.86, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 11803702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).