[6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-11-(2-hexyldecanoyloxy)undecyl] (2S)-1-(2-hexyldecanoyl)pyrrolidine-2-carboxylate

C69H120N2O6Si — CID 171487446

IUPAC[6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-11-(2-hexyldecanoyloxy)undecyl] (2S)-1-(2-hexyldecanoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCC(CCCCCOC(=O)[C@@H]1CCCN1C(=O)C(CCCCCC)CCCCCCCC)N(C)CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C69H120N2O6Si/c1-9-13-17-21-23-31-45-60(44-29-19-15-11-3)66(72)71-56-43-54-65(71)68(74)76-58-41-28-34-49-62(48-33-27-40-57-75-67(73)61(46-30-20-16-12-4)47-32-24-22-18-14-10-2)70(8)55-39-42-59-77-78(69(5,6)7,63-50-35-25-36-51-63)64-52-37-26-38-53-64/h25-26,35-38,50-53,60-62,65H,9-24,27-34,39-49,54-59H2,1-8H3/t60?,61?,62?,65-/m0/s1
InChIKeyOUCQHLWFGVOZQA-FKVFJEGQSA-N
MW1101.81 g/mol
LogP17.52
Rot. Bonds48

About [6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-11-(2-hexyldecanoyloxy)undecyl] (2S)-1-(2-hexyldecanoyl)pyrrolidine-2-carboxylate

[6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-11-(2-hexyldecanoyloxy)undecyl] (2S)-1-(2-hexyldecanoyl)pyrrolidine-2-carboxylate (PubChem CID 171487446) has the molecular formula C69H120N2O6Si and a molecular weight of 1101.81 g/mol. Its IUPAC name is [6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-11-(2-hexyldecanoyloxy)undecyl] (2S)-1-(2-hexyldecanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-11-(2-hexyldecanoyloxy)undecyl] (2S)-1-(2-hexyldecanoyl)pyrrolidine-2-carboxylate
PubChem CID171487446
Molecular FormulaC69H120N2O6Si
Molecular Weight1101.81 g/mol
Exact Mass1100.89
IUPAC Name[6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-11-(2-hexyldecanoyloxy)undecyl] (2S)-1-(2-hexyldecanoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCC(CCCCCOC(=O)[C@@H]1CCCN1C(=O)C(CCCCCC)CCCCCCCC)N(C)CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C69H120N2O6Si/c1-9-13-17-21-23-31-45-60(44-29-19-15-11-3)66(72)71-56-43-54-65(71)68(74)76-58-41-28-34-49-62(48-33-27-40-57-75-67(73)61(46-30-20-16-12-4)47-32-24-22-18-14-10-2)70(8)55-39-42-59-77-78(69(5,6)7,63-50-35-25-36-51-63)64-52-37-26-38-53-64/h25-26,35-38,50-53,60-62,65H,9-24,27-34,39-49,54-59H2,1-8H3/t60?,61?,62?,65-/m0/s1
InChIKeyOUCQHLWFGVOZQA-FKVFJEGQSA-N
XLogP17.52
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds48
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001101.81
LogP ≤ 517.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 [6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-11-(2-hexyldecanoyloxy)undecyl] (2S)-1-(2-hexyldecanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of [6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-11-(2-hexyldecanoyloxy)undecyl] (2S)-1-(2-hexyldecanoyl)pyrrolidine-2-carboxylate (CID 171487446) is [6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-11-(2-hexyldecanoyloxy)undecyl] (2S)-1-(2-hexyldecanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-11-(2-hexyldecanoyloxy)undecyl] (2S)-1-(2-hexyldecanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-11-(2-hexyldecanoyloxy)undecyl] (2S)-1-(2-hexyldecanoyl)pyrrolidine-2-carboxylate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCC(CCCCCOC(=O)[C@@H]1CCCN1C(=O)C(CCCCCC)CCCCCCCC)N(C)CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-11-(2-hexyldecanoyloxy)undecyl] (2S)-1-(2-hexyldecanoyl)pyrrolidine-2-carboxylate?
The InChIKey is OUCQHLWFGVOZQA-FKVFJEGQSA-N. The full InChI is InChI=1S/C69H120N2O6Si/c1-9-13-17-21-23-31-45-60(44-29-19-15-11-3)66(72)71-56-43-54-65(71)68(74)76-58-41-28-34-49-62(48-33-27-40-57-75-67(73)61(46-30-20-16-12-4)47-32-24-22-18-14-10-2)70(8)55-39-42-59-77-78(69(5,6)7,63-50-35-25-36-51-63)64-52-37-26-38-53-64/h25-26,35-38,50-53,60-62,65H,9-24,27-34,39-49,54-59H2,1-8H3/t60?,61?,62?,65-/m0/s1.
What are the key properties of [6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-11-(2-hexyldecanoyloxy)undecyl] (2S)-1-(2-hexyldecanoyl)pyrrolidine-2-carboxylate?
[6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-11-(2-hexyldecanoyloxy)undecyl] (2S)-1-(2-hexyldecanoyl)pyrrolidine-2-carboxylate has a molecular weight of 1101.81 g/mol, XLogP of 17.52, 48 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-11-(2-hexyldecanoyloxy)undecyl] (2S)-1-(2-hexyldecanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 171487446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).