[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-azido-5-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]triazol-1-yl]benzoate

C42H63N7O10Si — CID 102520018

IUPAC[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-azido-5-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]triazol-1-yl]benzoate
SMILESCOCCOCCOCCOC[C@H](C)OC(=O)c1cc(N=[N+]=[N-])cc(-n2cc(-c3cc(OCCOCCOCCOC)cc(C#C[Si](C(C)C)(C(C)C)C(C)C)n3)nn2)c1
InChIInChI=1S/C42H63N7O10Si/c1-31(2)60(32(3)4,33(5)6)23-10-36-27-39(58-22-21-56-18-16-54-14-12-52-9)28-40(44-36)41-29-49(48-46-41)38-25-35(24-37(26-38)45-47-43)42(50)59-34(7)30-57-20-19-55-17-15-53-13-11-51-8/h24-29,31-34H,11-22,30H2,1-9H3/t34-/m0/s1
InChIKeyZCHBDNZEZBRGED-UMSFTDKQSA-N
MW854.09 g/mol
LogP7.14
Rot. Bonds29

About [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-azido-5-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]triazol-1-yl]benzoate

[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-azido-5-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]triazol-1-yl]benzoate (PubChem CID 102520018) has the molecular formula C42H63N7O10Si and a molecular weight of 854.09 g/mol. Its IUPAC name is [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-azido-5-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]triazol-1-yl]benzoate.

Molecular Properties

Compound Name[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-azido-5-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]triazol-1-yl]benzoate
PubChem CID102520018
Molecular FormulaC42H63N7O10Si
Molecular Weight854.09 g/mol
Exact Mass853.44
IUPAC Name[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-azido-5-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]triazol-1-yl]benzoate
SMILESCOCCOCCOCCOC[C@H](C)OC(=O)c1cc(N=[N+]=[N-])cc(-n2cc(-c3cc(OCCOCCOCCOC)cc(C#C[Si](C(C)C)(C(C)C)C(C)C)n3)nn2)c1
InChIInChI=1S/C42H63N7O10Si/c1-31(2)60(32(3)4,33(5)6)23-10-36-27-39(58-22-21-56-18-16-54-14-12-52-9)28-40(44-36)41-29-49(48-46-41)38-25-35(24-37(26-38)45-47-43)42(50)59-34(7)30-57-20-19-55-17-15-53-13-11-51-8/h24-29,31-34H,11-22,30H2,1-9H3/t34-/m0/s1
InChIKeyZCHBDNZEZBRGED-UMSFTDKQSA-N
XLogP7.14
TPSA192.50 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.09
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-azido-5-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]triazol-1-yl]benzoate?
The IUPAC name of [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-azido-5-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]triazol-1-yl]benzoate (CID 102520018) is [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-azido-5-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]triazol-1-yl]benzoate.
What is the SMILES notation for [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-azido-5-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]triazol-1-yl]benzoate?
The canonical SMILES for [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-azido-5-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]triazol-1-yl]benzoate is COCCOCCOCCOC[C@H](C)OC(=O)c1cc(N=[N+]=[N-])cc(-n2cc(-c3cc(OCCOCCOCCOC)cc(C#C[Si](C(C)C)(C(C)C)C(C)C)n3)nn2)c1.
What is the InChIKey of [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-azido-5-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]triazol-1-yl]benzoate?
The InChIKey is ZCHBDNZEZBRGED-UMSFTDKQSA-N. The full InChI is InChI=1S/C42H63N7O10Si/c1-31(2)60(32(3)4,33(5)6)23-10-36-27-39(58-22-21-56-18-16-54-14-12-52-9)28-40(44-36)41-29-49(48-46-41)38-25-35(24-37(26-38)45-47-43)42(50)59-34(7)30-57-20-19-55-17-15-53-13-11-51-8/h24-29,31-34H,11-22,30H2,1-9H3/t34-/m0/s1.
What are the key properties of [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-azido-5-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]triazol-1-yl]benzoate?
[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-azido-5-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]triazol-1-yl]benzoate has a molecular weight of 854.09 g/mol, XLogP of 7.14, 29 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-azido-5-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]triazol-1-yl]benzoate is sourced from PubChem (CID 102520018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).