methyl (4R,5S,6S)-3-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[1-(dimethylsulfamoyl)imidazol-4-yl]-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate

C38H45N5O5SSi — CID 139246856

IUPACmethyl (4R,5S,6S)-3-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[1-(dimethylsulfamoyl)imidazol-4-yl]-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)Cc2ncn(Cc3ccccc3)c2[C@H]1c1cn(S(=O)(=O)N(C)C)cn1
InChIInChI=1S/C38H45N5O5SSi/c1-38(2,3)50(30-18-12-8-13-19-30,31-20-14-9-15-21-31)48-25-29-22-32-36(42(26-39-32)23-28-16-10-7-11-17-28)35(34(29)37(44)47-6)33-24-43(27-40-33)49(45,46)41(4)5/h7-21,24,26-27,29,34-35H,22-23,25H2,1-6H3/t29-,34-,35+/m1/s1
InChIKeyFRKGDUZWVSFXMS-ZAMZPHDNSA-N
MW711.96 g/mol
LogP4.45
Rot. Bonds11

About methyl (4R,5S,6S)-3-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[1-(dimethylsulfamoyl)imidazol-4-yl]-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate

methyl (4R,5S,6S)-3-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[1-(dimethylsulfamoyl)imidazol-4-yl]-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate (PubChem CID 139246856) has the molecular formula C38H45N5O5SSi and a molecular weight of 711.96 g/mol. Its IUPAC name is methyl (4R,5S,6S)-3-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[1-(dimethylsulfamoyl)imidazol-4-yl]-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S,6S)-3-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[1-(dimethylsulfamoyl)imidazol-4-yl]-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate
PubChem CID139246856
Molecular FormulaC38H45N5O5SSi
Molecular Weight711.96 g/mol
Exact Mass711.29
IUPAC Namemethyl (4R,5S,6S)-3-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[1-(dimethylsulfamoyl)imidazol-4-yl]-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)Cc2ncn(Cc3ccccc3)c2[C@H]1c1cn(S(=O)(=O)N(C)C)cn1
InChIInChI=1S/C38H45N5O5SSi/c1-38(2,3)50(30-18-12-8-13-19-30,31-20-14-9-15-21-31)48-25-29-22-32-36(42(26-39-32)23-28-16-10-7-11-17-28)35(34(29)37(44)47-6)33-24-43(27-40-33)49(45,46)41(4)5/h7-21,24,26-27,29,34-35H,22-23,25H2,1-6H3/t29-,34-,35+/m1/s1
InChIKeyFRKGDUZWVSFXMS-ZAMZPHDNSA-N
XLogP4.45
TPSA108.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.96
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (4R,5S,6S)-3-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[1-(dimethylsulfamoyl)imidazol-4-yl]-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S,6S)-3-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[1-(dimethylsulfamoyl)imidazol-4-yl]-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate?
The IUPAC name of methyl (4R,5S,6S)-3-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[1-(dimethylsulfamoyl)imidazol-4-yl]-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate (CID 139246856) is methyl (4R,5S,6S)-3-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[1-(dimethylsulfamoyl)imidazol-4-yl]-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate.
What is the SMILES notation for methyl (4R,5S,6S)-3-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[1-(dimethylsulfamoyl)imidazol-4-yl]-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate?
The canonical SMILES for methyl (4R,5S,6S)-3-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[1-(dimethylsulfamoyl)imidazol-4-yl]-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate is COC(=O)[C@@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)Cc2ncn(Cc3ccccc3)c2[C@H]1c1cn(S(=O)(=O)N(C)C)cn1.
What is the InChIKey of methyl (4R,5S,6S)-3-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[1-(dimethylsulfamoyl)imidazol-4-yl]-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate?
The InChIKey is FRKGDUZWVSFXMS-ZAMZPHDNSA-N. The full InChI is InChI=1S/C38H45N5O5SSi/c1-38(2,3)50(30-18-12-8-13-19-30,31-20-14-9-15-21-31)48-25-29-22-32-36(42(26-39-32)23-28-16-10-7-11-17-28)35(34(29)37(44)47-6)33-24-43(27-40-33)49(45,46)41(4)5/h7-21,24,26-27,29,34-35H,22-23,25H2,1-6H3/t29-,34-,35+/m1/s1.
What are the key properties of methyl (4R,5S,6S)-3-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[1-(dimethylsulfamoyl)imidazol-4-yl]-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate?
methyl (4R,5S,6S)-3-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[1-(dimethylsulfamoyl)imidazol-4-yl]-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate has a molecular weight of 711.96 g/mol, XLogP of 4.45, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S,6S)-3-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[1-(dimethylsulfamoyl)imidazol-4-yl]-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate is sourced from PubChem (CID 139246856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).