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

C26H37N3O2SSi — CID 67874329

IUPAC[(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-[3-(3-methylthiophen-2-yl)imidazol-4-yl]methanol
SMILESCc1ccsc1-n1cncc1C(O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1Cc1ccccc1
InChIInChI=1S/C26H37N3O2SSi/c1-19-12-13-32-25(19)29-18-27-15-23(29)24(30)22-14-21(31-33(5,6)26(2,3)4)17-28(22)16-20-10-8-7-9-11-20/h7-13,15,18,21-22,24,30H,14,16-17H2,1-6H3/t21-,22+,24?/m1/s1
InChIKeyDXCPMYOYSWTHRR-BVQDOMOSSA-N
MW483.75 g/mol
LogP5.94
Rot. Bonds7

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

[(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-[3-(3-methylthiophen-2-yl)imidazol-4-yl]methanol (PubChem CID 67874329) 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-(3-methylthiophen-2-yl)imidazol-4-yl]methanol.

Molecular Properties

Compound Name[(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-[3-(3-methylthiophen-2-yl)imidazol-4-yl]methanol
PubChem CID67874329
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-(3-methylthiophen-2-yl)imidazol-4-yl]methanol
SMILESCc1ccsc1-n1cncc1C(O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1Cc1ccccc1
InChIInChI=1S/C26H37N3O2SSi/c1-19-12-13-32-25(19)29-18-27-15-23(29)24(30)22-14-21(31-33(5,6)26(2,3)4)17-28(22)16-20-10-8-7-9-11-20/h7-13,15,18,21-22,24,30H,14,16-17H2,1-6H3/t21-,22+,24?/m1/s1
InChIKeyDXCPMYOYSWTHRR-BVQDOMOSSA-N
XLogP5.94
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 ≤ 55.94
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-(3-methylthiophen-2-yl)imidazol-4-yl]methanol?
The IUPAC name of [(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-[3-(3-methylthiophen-2-yl)imidazol-4-yl]methanol (CID 67874329) is [(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-[3-(3-methylthiophen-2-yl)imidazol-4-yl]methanol.
What is the SMILES notation for [(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-[3-(3-methylthiophen-2-yl)imidazol-4-yl]methanol?
The canonical SMILES for [(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-[3-(3-methylthiophen-2-yl)imidazol-4-yl]methanol is Cc1ccsc1-n1cncc1C(O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1Cc1ccccc1.
What is the InChIKey of [(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-[3-(3-methylthiophen-2-yl)imidazol-4-yl]methanol?
The InChIKey is DXCPMYOYSWTHRR-BVQDOMOSSA-N. The full InChI is InChI=1S/C26H37N3O2SSi/c1-19-12-13-32-25(19)29-18-27-15-23(29)24(30)22-14-21(31-33(5,6)26(2,3)4)17-28(22)16-20-10-8-7-9-11-20/h7-13,15,18,21-22,24,30H,14,16-17H2,1-6H3/t21-,22+,24?/m1/s1.
What are the key properties of [(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-[3-(3-methylthiophen-2-yl)imidazol-4-yl]methanol?
[(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-[3-(3-methylthiophen-2-yl)imidazol-4-yl]methanol has a molecular weight of 483.75 g/mol, XLogP of 5.94, 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-(3-methylthiophen-2-yl)imidazol-4-yl]methanol is sourced from PubChem (CID 67874329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).