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

C60H86N2O11Si — CID 134845487

IUPAC[(3R,6S)-6-[(2S)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]-4-oxo-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate
SMILESCCCCC[C@@H](C[C@H]1CC(=O)C=CN1[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/C60H86N2O11Si/c1-14-15-19-30-44(62(56(67)69-41-43-28-20-16-21-29-43)36-26-27-38-70-74(60(11,12)13,47-31-22-17-23-32-47)48-33-24-18-25-34-48)39-45-40-46(63)35-37-61(45)52-51(73-55(66)59(8,9)10)50(72-54(65)58(5,6)7)49(42-68-52)71-53(64)57(2,3)4/h16-18,20-25,28-29,31-35,37,44-45,49-52H,14-15,19,26-27,30,36,38-42H2,1-13H3/t44-,45-,49+,50?,51?,52-/m0/s1
InChIKeyAPECKJNVICKUSL-NESAPJRMSA-N
MW1039.44 g/mol
LogP10.71
Rot. Bonds21

About [(3R,6S)-6-[(2S)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]-4-oxo-2,3-dihydropyridin-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-oxo-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 134845487) has the molecular formula C60H86N2O11Si and a molecular weight of 1039.44 g/mol. Its IUPAC name is [(3R,6S)-6-[(2S)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]-4-oxo-2,3-dihydropyridin-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-oxo-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate
PubChem CID134845487
Molecular FormulaC60H86N2O11Si
Molecular Weight1039.44 g/mol
Exact Mass1038.60
IUPAC Name[(3R,6S)-6-[(2S)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]-4-oxo-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate
SMILESCCCCC[C@@H](C[C@H]1CC(=O)C=CN1[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/C60H86N2O11Si/c1-14-15-19-30-44(62(56(67)69-41-43-28-20-16-21-29-43)36-26-27-38-70-74(60(11,12)13,47-31-22-17-23-32-47)48-33-24-18-25-34-48)39-45-40-46(63)35-37-61(45)52-51(73-55(66)59(8,9)10)50(72-54(65)58(5,6)7)49(42-68-52)71-53(64)57(2,3)4/h16-18,20-25,28-29,31-35,37,44-45,49-52H,14-15,19,26-27,30,36,38-42H2,1-13H3/t44-,45-,49+,50?,51?,52-/m0/s1
InChIKeyAPECKJNVICKUSL-NESAPJRMSA-N
XLogP10.71
TPSA147.21 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.44
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

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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-oxo-2,3-dihydropyridin-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-oxo-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate (CID 134845487) is [(3R,6S)-6-[(2S)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]-4-oxo-2,3-dihydropyridin-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-oxo-2,3-dihydropyridin-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-oxo-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate is CCCCC[C@@H](C[C@H]1CC(=O)C=CN1[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-oxo-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is APECKJNVICKUSL-NESAPJRMSA-N. The full InChI is InChI=1S/C60H86N2O11Si/c1-14-15-19-30-44(62(56(67)69-41-43-28-20-16-21-29-43)36-26-27-38-70-74(60(11,12)13,47-31-22-17-23-32-47)48-33-24-18-25-34-48)39-45-40-46(63)35-37-61(45)52-51(73-55(66)59(8,9)10)50(72-54(65)58(5,6)7)49(42-68-52)71-53(64)57(2,3)4/h16-18,20-25,28-29,31-35,37,44-45,49-52H,14-15,19,26-27,30,36,38-42H2,1-13H3/t44-,45-,49+,50?,51?,52-/m0/s1.
What are the key properties of [(3R,6S)-6-[(2S)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]-4-oxo-2,3-dihydropyridin-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-oxo-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 1039.44 g/mol, XLogP of 10.71, 21 rotatable bonds, 0 hydrogen bond donors, and 12 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-oxo-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 134845487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).