methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-[tert-butyl(diphenyl)silyl]oxyoctadec-3-enoyl]amino]propanoate

C54H77NO5Si2 — CID 135032989

IUPACmethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-[tert-butyl(diphenyl)silyl]oxyoctadec-3-enoyl]amino]propanoate
SMILESCCCCCCCCCCCCCC/C=C/C(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)N[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC
InChIInChI=1S/C54H77NO5Si2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-34-43-50(60-62(54(5,6)7,47-39-30-24-31-40-47)48-41-32-25-33-42-48)51(56)55-49(52(57)58-8)44-59-61(53(2,3)4,45-35-26-22-27-36-45)46-37-28-23-29-38-46/h22-43,49-50H,9-21,44H2,1-8H3,(H,55,56)/b43-34+/t49-,50?/m0/s1
InChIKeyDOEXIUSSOKTKBU-XZXRXYCTSA-N
MW876.38 g/mol
LogP10.81
Rot. Bonds26

About methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-[tert-butyl(diphenyl)silyl]oxyoctadec-3-enoyl]amino]propanoate

methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-[tert-butyl(diphenyl)silyl]oxyoctadec-3-enoyl]amino]propanoate (PubChem CID 135032989) has the molecular formula C54H77NO5Si2 and a molecular weight of 876.38 g/mol. Its IUPAC name is methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-[tert-butyl(diphenyl)silyl]oxyoctadec-3-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-[tert-butyl(diphenyl)silyl]oxyoctadec-3-enoyl]amino]propanoate
PubChem CID135032989
Molecular FormulaC54H77NO5Si2
Molecular Weight876.38 g/mol
Exact Mass875.53
IUPAC Namemethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-[tert-butyl(diphenyl)silyl]oxyoctadec-3-enoyl]amino]propanoate
SMILESCCCCCCCCCCCCCC/C=C/C(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)N[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC
InChIInChI=1S/C54H77NO5Si2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-34-43-50(60-62(54(5,6)7,47-39-30-24-31-40-47)48-41-32-25-33-42-48)51(56)55-49(52(57)58-8)44-59-61(53(2,3)4,45-35-26-22-27-36-45)46-37-28-23-29-38-46/h22-43,49-50H,9-21,44H2,1-8H3,(H,55,56)/b43-34+/t49-,50?/m0/s1
InChIKeyDOEXIUSSOKTKBU-XZXRXYCTSA-N
XLogP10.81
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.38
LogP ≤ 510.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-[tert-butyl(diphenyl)silyl]oxyoctadec-3-enoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-[tert-butyl(diphenyl)silyl]oxyoctadec-3-enoyl]amino]propanoate (CID 135032989) is methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-[tert-butyl(diphenyl)silyl]oxyoctadec-3-enoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-[tert-butyl(diphenyl)silyl]oxyoctadec-3-enoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-[tert-butyl(diphenyl)silyl]oxyoctadec-3-enoyl]amino]propanoate is CCCCCCCCCCCCCC/C=C/C(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)N[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-[tert-butyl(diphenyl)silyl]oxyoctadec-3-enoyl]amino]propanoate?
The InChIKey is DOEXIUSSOKTKBU-XZXRXYCTSA-N. The full InChI is InChI=1S/C54H77NO5Si2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-34-43-50(60-62(54(5,6)7,47-39-30-24-31-40-47)48-41-32-25-33-42-48)51(56)55-49(52(57)58-8)44-59-61(53(2,3)4,45-35-26-22-27-36-45)46-37-28-23-29-38-46/h22-43,49-50H,9-21,44H2,1-8H3,(H,55,56)/b43-34+/t49-,50?/m0/s1.
What are the key properties of methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-[tert-butyl(diphenyl)silyl]oxyoctadec-3-enoyl]amino]propanoate?
methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-[tert-butyl(diphenyl)silyl]oxyoctadec-3-enoyl]amino]propanoate has a molecular weight of 876.38 g/mol, XLogP of 10.81, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(E)-2-[tert-butyl(diphenyl)silyl]oxyoctadec-3-enoyl]amino]propanoate is sourced from PubChem (CID 135032989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).