[(3R,5S)-1-benzyl-5-[(3-methylimidazol-4-yl)-phenylsulfanylmethyl]pyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane

C28H39N3OSSi — CID 57257829

IUPAC[(3R,5S)-1-benzyl-5-[(3-methylimidazol-4-yl)-phenylsulfanylmethyl]pyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane
SMILESCn1cncc1C(Sc1ccccc1)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1Cc1ccccc1
InChIInChI=1S/C28H39N3OSSi/c1-28(2,3)34(5,6)32-23-17-25(31(20-23)19-22-13-9-7-10-14-22)27(26-18-29-21-30(26)4)33-24-15-11-8-12-16-24/h7-16,18,21,23,25,27H,17,19-20H2,1-6H3/t23-,25+,27?/m1/s1
InChIKeyJUJDDMDMSUMYIY-XYLRWGSLSA-N
MW493.79 g/mol
LogP6.92
Rot. Bonds8

About [(3R,5S)-1-benzyl-5-[(3-methylimidazol-4-yl)-phenylsulfanylmethyl]pyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane

[(3R,5S)-1-benzyl-5-[(3-methylimidazol-4-yl)-phenylsulfanylmethyl]pyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 57257829) has the molecular formula C28H39N3OSSi and a molecular weight of 493.79 g/mol. Its IUPAC name is [(3R,5S)-1-benzyl-5-[(3-methylimidazol-4-yl)-phenylsulfanylmethyl]pyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3R,5S)-1-benzyl-5-[(3-methylimidazol-4-yl)-phenylsulfanylmethyl]pyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane
PubChem CID57257829
Molecular FormulaC28H39N3OSSi
Molecular Weight493.79 g/mol
Exact Mass493.26
IUPAC Name[(3R,5S)-1-benzyl-5-[(3-methylimidazol-4-yl)-phenylsulfanylmethyl]pyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane
SMILESCn1cncc1C(Sc1ccccc1)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1Cc1ccccc1
InChIInChI=1S/C28H39N3OSSi/c1-28(2,3)34(5,6)32-23-17-25(31(20-23)19-22-13-9-7-10-14-22)27(26-18-29-21-30(26)4)33-24-15-11-8-12-16-24/h7-16,18,21,23,25,27H,17,19-20H2,1-6H3/t23-,25+,27?/m1/s1
InChIKeyJUJDDMDMSUMYIY-XYLRWGSLSA-N
XLogP6.92
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.79
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(3R,5S)-1-benzyl-5-[(3-methylimidazol-4-yl)-phenylsulfanylmethyl]pyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3R,5S)-1-benzyl-5-[(3-methylimidazol-4-yl)-phenylsulfanylmethyl]pyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane (CID 57257829) is [(3R,5S)-1-benzyl-5-[(3-methylimidazol-4-yl)-phenylsulfanylmethyl]pyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3R,5S)-1-benzyl-5-[(3-methylimidazol-4-yl)-phenylsulfanylmethyl]pyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3R,5S)-1-benzyl-5-[(3-methylimidazol-4-yl)-phenylsulfanylmethyl]pyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane is Cn1cncc1C(Sc1ccccc1)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1Cc1ccccc1.
What is the InChIKey of [(3R,5S)-1-benzyl-5-[(3-methylimidazol-4-yl)-phenylsulfanylmethyl]pyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is JUJDDMDMSUMYIY-XYLRWGSLSA-N. The full InChI is InChI=1S/C28H39N3OSSi/c1-28(2,3)34(5,6)32-23-17-25(31(20-23)19-22-13-9-7-10-14-22)27(26-18-29-21-30(26)4)33-24-15-11-8-12-16-24/h7-16,18,21,23,25,27H,17,19-20H2,1-6H3/t23-,25+,27?/m1/s1.
What are the key properties of [(3R,5S)-1-benzyl-5-[(3-methylimidazol-4-yl)-phenylsulfanylmethyl]pyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane?
[(3R,5S)-1-benzyl-5-[(3-methylimidazol-4-yl)-phenylsulfanylmethyl]pyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 493.79 g/mol, XLogP of 6.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-benzyl-5-[(3-methylimidazol-4-yl)-phenylsulfanylmethyl]pyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 57257829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).