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

C28H39N3O2SSi — CID 139701910

IUPAC[(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methyl-2-phenylsulfanylimidazol-4-yl)methanol
SMILESCn1c(C(O)[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2Cc2ccccc2)cnc1Sc1ccccc1
InChIInChI=1S/C28H39N3O2SSi/c1-28(2,3)35(5,6)33-22-17-24(31(20-22)19-21-13-9-7-10-14-21)26(32)25-18-29-27(30(25)4)34-23-15-11-8-12-16-23/h7-16,18,22,24,26,32H,17,19-20H2,1-6H3/t22-,24+,26?/m1/s1
InChIKeyFBSSJKCVZCIKDI-SAUVGFCRSA-N
MW509.79 g/mol
LogP6.27
Rot. Bonds8

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

[(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methyl-2-phenylsulfanylimidazol-4-yl)methanol (PubChem CID 139701910) has the molecular formula C28H39N3O2SSi and a molecular weight of 509.79 g/mol. Its IUPAC name is [(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methyl-2-phenylsulfanylimidazol-4-yl)methanol.

Molecular Properties

Compound Name[(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methyl-2-phenylsulfanylimidazol-4-yl)methanol
PubChem CID139701910
Molecular FormulaC28H39N3O2SSi
Molecular Weight509.79 g/mol
Exact Mass509.25
IUPAC Name[(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methyl-2-phenylsulfanylimidazol-4-yl)methanol
SMILESCn1c(C(O)[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2Cc2ccccc2)cnc1Sc1ccccc1
InChIInChI=1S/C28H39N3O2SSi/c1-28(2,3)35(5,6)33-22-17-24(31(20-22)19-21-13-9-7-10-14-21)26(32)25-18-29-27(30(25)4)34-23-15-11-8-12-16-23/h7-16,18,22,24,26,32H,17,19-20H2,1-6H3/t22-,24+,26?/m1/s1
InChIKeyFBSSJKCVZCIKDI-SAUVGFCRSA-N
XLogP6.27
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.79
LogP ≤ 56.27
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-phenylsulfanylimidazol-4-yl)methanol?
The IUPAC name of [(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methyl-2-phenylsulfanylimidazol-4-yl)methanol (CID 139701910) is [(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methyl-2-phenylsulfanylimidazol-4-yl)methanol.
What is the SMILES notation for [(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methyl-2-phenylsulfanylimidazol-4-yl)methanol?
The canonical SMILES for [(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methyl-2-phenylsulfanylimidazol-4-yl)methanol is Cn1c(C(O)[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2Cc2ccccc2)cnc1Sc1ccccc1.
What is the InChIKey of [(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methyl-2-phenylsulfanylimidazol-4-yl)methanol?
The InChIKey is FBSSJKCVZCIKDI-SAUVGFCRSA-N. The full InChI is InChI=1S/C28H39N3O2SSi/c1-28(2,3)35(5,6)33-22-17-24(31(20-22)19-21-13-9-7-10-14-21)26(32)25-18-29-27(30(25)4)34-23-15-11-8-12-16-23/h7-16,18,22,24,26,32H,17,19-20H2,1-6H3/t22-,24+,26?/m1/s1.
What are the key properties of [(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methyl-2-phenylsulfanylimidazol-4-yl)methanol?
[(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methyl-2-phenylsulfanylimidazol-4-yl)methanol has a molecular weight of 509.79 g/mol, XLogP of 6.27, 8 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-phenylsulfanylimidazol-4-yl)methanol is sourced from PubChem (CID 139701910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).