[(4R)-4-(3-acetamido-2-methoxyphenyl)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(2,4-dimethoxyphenyl)methyl]-2-oxopentyl] acetate

C41H49NO8Si — CID 5461248

IUPAC[(4R)-4-(3-acetamido-2-methoxyphenyl)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(2,4-dimethoxyphenyl)methyl]-2-oxopentyl] acetate
SMILESCOc1ccc(CC(C(=O)COC(C)=O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2cccc(NC(C)=O)c2OC)c(OC)c1
InChIInChI=1S/C41H49NO8Si/c1-28(43)42-37-21-15-20-34(40(37)48-8)36(35(38(45)27-49-29(2)44)24-30-22-23-31(46-6)25-39(30)47-7)26-50-51(41(3,4)5,32-16-11-9-12-17-32)33-18-13-10-14-19-33/h9-23,25,35-36H,24,26-27H2,1-8H3,(H,42,43)/t35?,36-/m0/s1
InChIKeyXWYSRHWEZZSBHR-UHBYFKDRSA-N
MW711.93 g/mol
LogP6.32
Rot. Bonds16

About [(4R)-4-(3-acetamido-2-methoxyphenyl)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(2,4-dimethoxyphenyl)methyl]-2-oxopentyl] acetate

[(4R)-4-(3-acetamido-2-methoxyphenyl)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(2,4-dimethoxyphenyl)methyl]-2-oxopentyl] acetate (PubChem CID 5461248) has the molecular formula C41H49NO8Si and a molecular weight of 711.93 g/mol. Its IUPAC name is [(4R)-4-(3-acetamido-2-methoxyphenyl)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(2,4-dimethoxyphenyl)methyl]-2-oxopentyl] acetate.

Molecular Properties

Compound Name[(4R)-4-(3-acetamido-2-methoxyphenyl)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(2,4-dimethoxyphenyl)methyl]-2-oxopentyl] acetate
PubChem CID5461248
Molecular FormulaC41H49NO8Si
Molecular Weight711.93 g/mol
Exact Mass711.32
IUPAC Name[(4R)-4-(3-acetamido-2-methoxyphenyl)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(2,4-dimethoxyphenyl)methyl]-2-oxopentyl] acetate
SMILESCOc1ccc(CC(C(=O)COC(C)=O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2cccc(NC(C)=O)c2OC)c(OC)c1
InChIInChI=1S/C41H49NO8Si/c1-28(43)42-37-21-15-20-34(40(37)48-8)36(35(38(45)27-49-29(2)44)24-30-22-23-31(46-6)25-39(30)47-7)26-50-51(41(3,4)5,32-16-11-9-12-17-32)33-18-13-10-14-19-33/h9-23,25,35-36H,24,26-27H2,1-8H3,(H,42,43)/t35?,36-/m0/s1
InChIKeyXWYSRHWEZZSBHR-UHBYFKDRSA-N
XLogP6.32
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.93
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(4R)-4-(3-acetamido-2-methoxyphenyl)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(2,4-dimethoxyphenyl)methyl]-2-oxopentyl] acetate with MolForge

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Related Compounds

(2S)-1,4-bis[[tert-butyl(diphenyl)silyl]oxy]-N-[(2,4-dimethoxyphenyl)methyl]butan-2-amine
CID 140800503
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(2,4-dimethoxyphenyl)acetate
CID 43027380
2-(2,4-dimethoxyphenyl)-N-naphthalen-1-ylacetamide
CID 16913160
(2-acetamido-5-chlorophenyl)methyl 2-(2,4-dimethoxyphenyl)acetate
CID 57226067
methyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]butanoate
CID 53492893
ethyl (2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-2-(2-oxopropyl)pentanoate
CID 102034226
[(2S,3S)-3-acetyloxy-1-[tert-butyl(diphenyl)silyl]oxy-4-oxopentan-2-yl] acetate
CID 10072767
N-[2-(2,4-dimethoxyphenyl)phenyl]acetamide
CID 86081519
(2S)-2-(3-chlorophenoxy)-3-(2,4-dimethoxyphenyl)propanoic acid
CID 100545329
3-[tert-butyl(diphenyl)silyl]oxy-2-(methylamino)propanoic acid
CID 86196394
2-[(2,4-dimethoxyanilino)methyl]benzamide
CID 28570532
5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxyphenol
CID 11269381

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-(3-acetamido-2-methoxyphenyl)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(2,4-dimethoxyphenyl)methyl]-2-oxopentyl] acetate?
The IUPAC name of [(4R)-4-(3-acetamido-2-methoxyphenyl)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(2,4-dimethoxyphenyl)methyl]-2-oxopentyl] acetate (CID 5461248) is [(4R)-4-(3-acetamido-2-methoxyphenyl)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(2,4-dimethoxyphenyl)methyl]-2-oxopentyl] acetate.
What is the SMILES notation for [(4R)-4-(3-acetamido-2-methoxyphenyl)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(2,4-dimethoxyphenyl)methyl]-2-oxopentyl] acetate?
The canonical SMILES for [(4R)-4-(3-acetamido-2-methoxyphenyl)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(2,4-dimethoxyphenyl)methyl]-2-oxopentyl] acetate is COc1ccc(CC(C(=O)COC(C)=O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2cccc(NC(C)=O)c2OC)c(OC)c1.
What is the InChIKey of [(4R)-4-(3-acetamido-2-methoxyphenyl)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(2,4-dimethoxyphenyl)methyl]-2-oxopentyl] acetate?
The InChIKey is XWYSRHWEZZSBHR-UHBYFKDRSA-N. The full InChI is InChI=1S/C41H49NO8Si/c1-28(43)42-37-21-15-20-34(40(37)48-8)36(35(38(45)27-49-29(2)44)24-30-22-23-31(46-6)25-39(30)47-7)26-50-51(41(3,4)5,32-16-11-9-12-17-32)33-18-13-10-14-19-33/h9-23,25,35-36H,24,26-27H2,1-8H3,(H,42,43)/t35?,36-/m0/s1.
What are the key properties of [(4R)-4-(3-acetamido-2-methoxyphenyl)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(2,4-dimethoxyphenyl)methyl]-2-oxopentyl] acetate?
[(4R)-4-(3-acetamido-2-methoxyphenyl)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(2,4-dimethoxyphenyl)methyl]-2-oxopentyl] acetate has a molecular weight of 711.93 g/mol, XLogP of 6.32, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-(3-acetamido-2-methoxyphenyl)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(2,4-dimethoxyphenyl)methyl]-2-oxopentyl] acetate is sourced from PubChem (CID 5461248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).