benzhydryl (2S,3R,6Z)-3-[[tert-butyl(dimethyl)silyl]oxycarbamoyloxymethyl]-6-[[4-[[tert-butyl(dimethyl)silyl]oxycarbamoyl]-2-pyridinyl]methylidene]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C41H54N4O8SSi2 — CID 59142609

IUPACbenzhydryl (2S,3R,6Z)-3-[[tert-butyl(dimethyl)silyl]oxycarbamoyloxymethyl]-6-[[4-[[tert-butyl(dimethyl)silyl]oxycarbamoyl]-2-pyridinyl]methylidene]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)[Si](C)(C)ONC(=O)OC[C@]1(C)SC2/C(=C\c3cc(C(=O)NO[Si](C)(C)C(C)(C)C)ccn3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H54N4O8SSi2/c1-39(2,3)55(8,9)52-43-34(46)29-22-23-42-30(24-29)25-31-35(47)45-33(37(48)51-32(27-18-14-12-15-19-27)28-20-16-13-17-21-28)41(7,54-36(31)45)26-50-38(49)44-53-56(10,11)40(4,5)6/h12-25,32-33,36H,26H2,1-11H3,(H,43,46)(H,44,49)/b31-25-/t33-,36?,41-/m0/s1
InChIKeyCBDACRXNXVVLJI-ZOHYCMMRSA-N
MW819.14 g/mol
LogP8.17
Rot. Bonds12

About benzhydryl (2S,3R,6Z)-3-[[tert-butyl(dimethyl)silyl]oxycarbamoyloxymethyl]-6-[[4-[[tert-butyl(dimethyl)silyl]oxycarbamoyl]-2-pyridinyl]methylidene]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzhydryl (2S,3R,6Z)-3-[[tert-butyl(dimethyl)silyl]oxycarbamoyloxymethyl]-6-[[4-[[tert-butyl(dimethyl)silyl]oxycarbamoyl]-2-pyridinyl]methylidene]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 59142609) has the molecular formula C41H54N4O8SSi2 and a molecular weight of 819.14 g/mol. Its IUPAC name is benzhydryl (2S,3R,6Z)-3-[[tert-butyl(dimethyl)silyl]oxycarbamoyloxymethyl]-6-[[4-[[tert-butyl(dimethyl)silyl]oxycarbamoyl]-2-pyridinyl]methylidene]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2S,3R,6Z)-3-[[tert-butyl(dimethyl)silyl]oxycarbamoyloxymethyl]-6-[[4-[[tert-butyl(dimethyl)silyl]oxycarbamoyl]-2-pyridinyl]methylidene]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID59142609
Molecular FormulaC41H54N4O8SSi2
Molecular Weight819.14 g/mol
Exact Mass818.32
IUPAC Namebenzhydryl (2S,3R,6Z)-3-[[tert-butyl(dimethyl)silyl]oxycarbamoyloxymethyl]-6-[[4-[[tert-butyl(dimethyl)silyl]oxycarbamoyl]-2-pyridinyl]methylidene]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)[Si](C)(C)ONC(=O)OC[C@]1(C)SC2/C(=C\c3cc(C(=O)NO[Si](C)(C)C(C)(C)C)ccn3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H54N4O8SSi2/c1-39(2,3)55(8,9)52-43-34(46)29-22-23-42-30(24-29)25-31-35(47)45-33(37(48)51-32(27-18-14-12-15-19-27)28-20-16-13-17-21-28)41(7,54-36(31)45)26-50-38(49)44-53-56(10,11)40(4,5)6/h12-25,32-33,36H,26H2,1-11H3,(H,43,46)(H,44,49)/b31-25-/t33-,36?,41-/m0/s1
InChIKeyCBDACRXNXVVLJI-ZOHYCMMRSA-N
XLogP8.17
TPSA145.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.14
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S,3R,6Z)-3-[[tert-butyl(dimethyl)silyl]oxycarbamoyloxymethyl]-6-[[4-[[tert-butyl(dimethyl)silyl]oxycarbamoyl]-2-pyridinyl]methylidene]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzhydryl (2S,3R,6Z)-3-[[tert-butyl(dimethyl)silyl]oxycarbamoyloxymethyl]-6-[[4-[[tert-butyl(dimethyl)silyl]oxycarbamoyl]-2-pyridinyl]methylidene]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 59142609) is benzhydryl (2S,3R,6Z)-3-[[tert-butyl(dimethyl)silyl]oxycarbamoyloxymethyl]-6-[[4-[[tert-butyl(dimethyl)silyl]oxycarbamoyl]-2-pyridinyl]methylidene]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzhydryl (2S,3R,6Z)-3-[[tert-butyl(dimethyl)silyl]oxycarbamoyloxymethyl]-6-[[4-[[tert-butyl(dimethyl)silyl]oxycarbamoyl]-2-pyridinyl]methylidene]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzhydryl (2S,3R,6Z)-3-[[tert-butyl(dimethyl)silyl]oxycarbamoyloxymethyl]-6-[[4-[[tert-butyl(dimethyl)silyl]oxycarbamoyl]-2-pyridinyl]methylidene]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(C)(C)[Si](C)(C)ONC(=O)OC[C@]1(C)SC2/C(=C\c3cc(C(=O)NO[Si](C)(C)C(C)(C)C)ccn3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (2S,3R,6Z)-3-[[tert-butyl(dimethyl)silyl]oxycarbamoyloxymethyl]-6-[[4-[[tert-butyl(dimethyl)silyl]oxycarbamoyl]-2-pyridinyl]methylidene]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is CBDACRXNXVVLJI-ZOHYCMMRSA-N. The full InChI is InChI=1S/C41H54N4O8SSi2/c1-39(2,3)55(8,9)52-43-34(46)29-22-23-42-30(24-29)25-31-35(47)45-33(37(48)51-32(27-18-14-12-15-19-27)28-20-16-13-17-21-28)41(7,54-36(31)45)26-50-38(49)44-53-56(10,11)40(4,5)6/h12-25,32-33,36H,26H2,1-11H3,(H,43,46)(H,44,49)/b31-25-/t33-,36?,41-/m0/s1.
What are the key properties of benzhydryl (2S,3R,6Z)-3-[[tert-butyl(dimethyl)silyl]oxycarbamoyloxymethyl]-6-[[4-[[tert-butyl(dimethyl)silyl]oxycarbamoyl]-2-pyridinyl]methylidene]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzhydryl (2S,3R,6Z)-3-[[tert-butyl(dimethyl)silyl]oxycarbamoyloxymethyl]-6-[[4-[[tert-butyl(dimethyl)silyl]oxycarbamoyl]-2-pyridinyl]methylidene]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 819.14 g/mol, XLogP of 8.17, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S,3R,6Z)-3-[[tert-butyl(dimethyl)silyl]oxycarbamoyloxymethyl]-6-[[4-[[tert-butyl(dimethyl)silyl]oxycarbamoyl]-2-pyridinyl]methylidene]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 59142609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).