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

C60H90N2O11Si — CID 134845118

About [(3R,6S)-6-[(2S)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]-4-hydroxypiperidin-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-hydroxypiperidin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 134845118) has the molecular formula C60H90N2O11Si and a molecular weight of 1043.47 g/mol. Its IUPAC name is [(3R,6S)-6-[(2S)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]-4-hydroxypiperidin-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-hydroxypiperidin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate
• PubChem CID: 134845118
• Molecular Formula: C60H90N2O11Si
• Molecular Weight: 1043.47 g/mol
• Exact Mass: 1042.63
• IUPAC Name: [(3R,6S)-6-[(2S)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]-4-hydroxypiperidin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate
• SMILES: CCCCC[C@@H](C[C@H]1CC(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
• InChI: InChI=1S/C60H90N2O11Si/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/h16-18,20-25,28-29,31-34,44-46,49-52,63H,14-15,19,26-27,30,35-42H2,1-13H3/t44-,45-,46?,49+,50?,51?,52-/m0/s1
• InChIKey: QXNZNHBHYAYSRX-WQZBSJDTSA-N
• XLogP: 10.38
• TPSA: 150.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.47
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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'}

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-hydroxypiperidin-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-hydroxypiperidin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate (CID 134845118) is [(3R,6S)-6-[(2S)-2-[(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-phenylmethoxycarbonylamino]heptyl]-4-hydroxypiperidin-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-hydroxypiperidin-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-hydroxypiperidin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate is CCCCC[C@@H](C[C@H]1CC(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-hydroxypiperidin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate?

The InChIKey is QXNZNHBHYAYSRX-WQZBSJDTSA-N. The full InChI is InChI=1S/C60H90N2O11Si/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/h16-18,20-25,28-29,31-34,44-46,49-52,63H,14-15,19,26-27,30,35-42H2,1-13H3/t44-,45-,46?,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-hydroxypiperidin-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-hydroxypiperidin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 1043.47 g/mol, XLogP of 10.38, 21 rotatable bonds, 1 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-hydroxypiperidin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 134845118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).