[(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methyl-2-thiophen-2-ylimidazol-4-yl)methanol

C26H37N3O2SSi — CID 67705713

IUPAC[(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methyl-2-thiophen-2-ylimidazol-4-yl)methanol
SMILESCn1c(C(O)[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2Cc2ccccc2)cnc1-c1cccs1
InChIInChI=1S/C26H37N3O2SSi/c1-26(2,3)33(5,6)31-20-15-21(29(18-20)17-19-11-8-7-9-12-19)24(30)22-16-27-25(28(22)4)23-13-10-14-32-23/h7-14,16,20-21,24,30H,15,17-18H2,1-6H3/t20-,21+,24?/m1/s1
InChIKeyIBRGGPKPMYGYST-JBAPTLGWSA-N
MW483.75 g/mol
LogP5.85
Rot. Bonds7

About [(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methyl-2-thiophen-2-ylimidazol-4-yl)methanol

[(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methyl-2-thiophen-2-ylimidazol-4-yl)methanol (PubChem CID 67705713) has the molecular formula C26H37N3O2SSi and a molecular weight of 483.75 g/mol. Its IUPAC name is [(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methyl-2-thiophen-2-ylimidazol-4-yl)methanol.

Molecular Properties

Compound Name[(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methyl-2-thiophen-2-ylimidazol-4-yl)methanol
PubChem CID67705713
Molecular FormulaC26H37N3O2SSi
Molecular Weight483.75 g/mol
Exact Mass483.24
IUPAC Name[(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methyl-2-thiophen-2-ylimidazol-4-yl)methanol
SMILESCn1c(C(O)[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2Cc2ccccc2)cnc1-c1cccs1
InChIInChI=1S/C26H37N3O2SSi/c1-26(2,3)33(5,6)31-20-15-21(29(18-20)17-19-11-8-7-9-12-19)24(30)22-16-27-25(28(22)4)23-13-10-14-32-23/h7-14,16,20-21,24,30H,15,17-18H2,1-6H3/t20-,21+,24?/m1/s1
InChIKeyIBRGGPKPMYGYST-JBAPTLGWSA-N
XLogP5.85
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.75
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methyl-2-thiophen-2-ylimidazol-4-yl)methanol?
The IUPAC name of [(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methyl-2-thiophen-2-ylimidazol-4-yl)methanol (CID 67705713) is [(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methyl-2-thiophen-2-ylimidazol-4-yl)methanol.
What is the SMILES notation for [(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methyl-2-thiophen-2-ylimidazol-4-yl)methanol?
The canonical SMILES for [(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methyl-2-thiophen-2-ylimidazol-4-yl)methanol is Cn1c(C(O)[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2Cc2ccccc2)cnc1-c1cccs1.
What is the InChIKey of [(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methyl-2-thiophen-2-ylimidazol-4-yl)methanol?
The InChIKey is IBRGGPKPMYGYST-JBAPTLGWSA-N. The full InChI is InChI=1S/C26H37N3O2SSi/c1-26(2,3)33(5,6)31-20-15-21(29(18-20)17-19-11-8-7-9-12-19)24(30)22-16-27-25(28(22)4)23-13-10-14-32-23/h7-14,16,20-21,24,30H,15,17-18H2,1-6H3/t20-,21+,24?/m1/s1.
What are the key properties of [(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methyl-2-thiophen-2-ylimidazol-4-yl)methanol?
[(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methyl-2-thiophen-2-ylimidazol-4-yl)methanol has a molecular weight of 483.75 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methyl-2-thiophen-2-ylimidazol-4-yl)methanol is sourced from PubChem (CID 67705713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).