[(3R,6S)-6-[(2S)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]-4-methylsulfonyloxypiperidin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate

C61H92N2O13SSi — CID 134845115

IUPAC[(3R,6S)-6-[(2S)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]-4-methylsulfonyloxypiperidin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate
SMILESCCCCC[C@@H](C[C@H]1CC(OS(C)(=O)=O)CCN1[C@H]1OC[C@@H](OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C)N(CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C61H92N2O13SSi/c1-15-16-20-31-45(63(57(67)71-42-44-29-21-17-22-30-44)37-27-28-39-72-78(61(11,12)13,48-32-23-18-24-33-48)49-34-25-19-26-35-49)40-46-41-47(76-77(14,68)69)36-38-62(46)53-52(75-56(66)60(8,9)10)51(74-55(65)59(5,6)7)50(43-70-53)73-54(64)58(2,3)4/h17-19,21-26,29-30,32-35,45-47,50-53H,15-16,20,27-28,31,36-43H2,1-14H3/t45-,46-,47?,50+,51?,52?,53-/m0/s1
InChIKeyLQOBLMYNAVELEB-DCXXWEECSA-N
MW1121.56 g/mol
LogP10.36
Rot. Bonds23

About [(3R,6S)-6-[(2S)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]-4-methylsulfonyloxypiperidin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate

[(3R,6S)-6-[(2S)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]-4-methylsulfonyloxypiperidin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 134845115) has the molecular formula C61H92N2O13SSi and a molecular weight of 1121.56 g/mol. Its IUPAC name is [(3R,6S)-6-[(2S)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]-4-methylsulfonyloxypiperidin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R,6S)-6-[(2S)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]-4-methylsulfonyloxypiperidin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate
PubChem CID134845115
Molecular FormulaC61H92N2O13SSi
Molecular Weight1121.56 g/mol
Exact Mass1120.61
IUPAC Name[(3R,6S)-6-[(2S)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]-4-methylsulfonyloxypiperidin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate
SMILESCCCCC[C@@H](C[C@H]1CC(OS(C)(=O)=O)CCN1[C@H]1OC[C@@H](OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C)N(CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C61H92N2O13SSi/c1-15-16-20-31-45(63(57(67)71-42-44-29-21-17-22-30-44)37-27-28-39-72-78(61(11,12)13,48-32-23-18-24-33-48)49-34-25-19-26-35-49)40-46-41-47(76-77(14,68)69)36-38-62(46)53-52(75-56(66)60(8,9)10)51(74-55(65)59(5,6)7)50(43-70-53)73-54(64)58(2,3)4/h17-19,21-26,29-30,32-35,45-47,50-53H,15-16,20,27-28,31,36-43H2,1-14H3/t45-,46-,47?,50+,51?,52?,53-/m0/s1
InChIKeyLQOBLMYNAVELEB-DCXXWEECSA-N
XLogP10.36
TPSA173.51 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.56
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3R,6S)-6-[(2S)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]-4-methylsulfonyloxypiperidin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-6-[(2S)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]-4-methylsulfonyloxypiperidin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3R,6S)-6-[(2S)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]-4-methylsulfonyloxypiperidin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate (CID 134845115) is [(3R,6S)-6-[(2S)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]-4-methylsulfonyloxypiperidin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R,6S)-6-[(2S)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]-4-methylsulfonyloxypiperidin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3R,6S)-6-[(2S)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]-4-methylsulfonyloxypiperidin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate is CCCCC[C@@H](C[C@H]1CC(OS(C)(=O)=O)CCN1[C@H]1OC[C@@H](OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C)N(CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of [(3R,6S)-6-[(2S)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]-4-methylsulfonyloxypiperidin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is LQOBLMYNAVELEB-DCXXWEECSA-N. The full InChI is InChI=1S/C61H92N2O13SSi/c1-15-16-20-31-45(63(57(67)71-42-44-29-21-17-22-30-44)37-27-28-39-72-78(61(11,12)13,48-32-23-18-24-33-48)49-34-25-19-26-35-49)40-46-41-47(76-77(14,68)69)36-38-62(46)53-52(75-56(66)60(8,9)10)51(74-55(65)59(5,6)7)50(43-70-53)73-54(64)58(2,3)4/h17-19,21-26,29-30,32-35,45-47,50-53H,15-16,20,27-28,31,36-43H2,1-14H3/t45-,46-,47?,50+,51?,52?,53-/m0/s1.
What are the key properties of [(3R,6S)-6-[(2S)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]-4-methylsulfonyloxypiperidin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate?
[(3R,6S)-6-[(2S)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]-4-methylsulfonyloxypiperidin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 1121.56 g/mol, XLogP of 10.36, 23 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-6-[(2S)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]-4-methylsulfonyloxypiperidin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 134845115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).