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

C60H90N2O10Si — CID 134845062

IUPAC[(3R,6S)-6-[(2R)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]piperidin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate
SMILESCCCCC[C@@H](C[C@H]1CCCCN1[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/C60H90N2O10Si/c1-14-15-19-32-46(41-45-33-26-27-38-61(45)52-51(72-55(65)59(8,9)10)50(71-54(64)58(5,6)7)49(43-67-52)70-53(63)57(2,3)4)62(56(66)68-42-44-30-20-16-21-31-44)39-28-29-40-69-73(60(11,12)13,47-34-22-17-23-35-47)48-36-24-18-25-37-48/h16-18,20-25,30-31,34-37,45-46,49-52H,14-15,19,26-29,32-33,38-43H2,1-13H3/t45-,46+,49-,50?,51?,52+/m1/s1
InChIKeyANWLDZQGQNXXOO-UYUMIVKISA-N
MW1027.47 g/mol
LogP11.41
Rot. Bonds21

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

[(3R,6S)-6-[(2R)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]piperidin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 134845062) has the molecular formula C60H90N2O10Si and a molecular weight of 1027.47 g/mol. Its IUPAC name is [(3R,6S)-6-[(2R)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]piperidin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R,6S)-6-[(2R)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]piperidin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate
PubChem CID134845062
Molecular FormulaC60H90N2O10Si
Molecular Weight1027.47 g/mol
Exact Mass1026.64
IUPAC Name[(3R,6S)-6-[(2R)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]piperidin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate
SMILESCCCCC[C@@H](C[C@H]1CCCCN1[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/C60H90N2O10Si/c1-14-15-19-32-46(41-45-33-26-27-38-61(45)52-51(72-55(65)59(8,9)10)50(71-54(64)58(5,6)7)49(43-67-52)70-53(63)57(2,3)4)62(56(66)68-42-44-30-20-16-21-31-44)39-28-29-40-69-73(60(11,12)13,47-34-22-17-23-35-47)48-36-24-18-25-37-48/h16-18,20-25,30-31,34-37,45-46,49-52H,14-15,19,26-29,32-33,38-43H2,1-13H3/t45-,46+,49-,50?,51?,52+/m1/s1
InChIKeyANWLDZQGQNXXOO-UYUMIVKISA-N
XLogP11.41
TPSA130.14 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.47
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-[(2R)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]piperidin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3R,6S)-6-[(2R)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]piperidin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate (CID 134845062) is [(3R,6S)-6-[(2R)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]piperidin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R,6S)-6-[(2R)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]piperidin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3R,6S)-6-[(2R)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]piperidin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate is CCCCC[C@@H](C[C@H]1CCCCN1[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-[(2R)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]piperidin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is ANWLDZQGQNXXOO-UYUMIVKISA-N. The full InChI is InChI=1S/C60H90N2O10Si/c1-14-15-19-32-46(41-45-33-26-27-38-61(45)52-51(72-55(65)59(8,9)10)50(71-54(64)58(5,6)7)49(43-67-52)70-53(63)57(2,3)4)62(56(66)68-42-44-30-20-16-21-31-44)39-28-29-40-69-73(60(11,12)13,47-34-22-17-23-35-47)48-36-24-18-25-37-48/h16-18,20-25,30-31,34-37,45-46,49-52H,14-15,19,26-29,32-33,38-43H2,1-13H3/t45-,46+,49-,50?,51?,52+/m1/s1.
What are the key properties of [(3R,6S)-6-[(2R)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]piperidin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate?
[(3R,6S)-6-[(2R)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]piperidin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 1027.47 g/mol, XLogP of 11.41, 21 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-6-[(2R)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]piperidin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 134845062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).