methyl 2-[4-[[[1-(3-methylsulfonyloxypropyl)imidazol-2-yl]methyl-[[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]amino]methyl]phenyl]acetate

C28H43N5O6SSi — CID 86637583

IUPACmethyl 2-[4-[[[1-(3-methylsulfonyloxypropyl)imidazol-2-yl]methyl-[[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]amino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(CN(Cc2nccn2CCCOS(C)(=O)=O)Cc2nccn2COCC[Si](C)(C)C)cc1
InChIInChI=1S/C28H43N5O6SSi/c1-37-28(34)19-24-7-9-25(10-8-24)20-31(21-26-29-11-14-32(26)13-6-16-39-40(2,35)36)22-27-30-12-15-33(27)23-38-17-18-41(3,4)5/h7-12,14-15H,6,13,16-23H2,1-5H3
InChIKeyBEXXFWJOCFCGFF-UHFFFAOYSA-N
MW605.83 g/mol
LogP3.68
Rot. Bonds18

About methyl 2-[4-[[[1-(3-methylsulfonyloxypropyl)imidazol-2-yl]methyl-[[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]amino]methyl]phenyl]acetate

methyl 2-[4-[[[1-(3-methylsulfonyloxypropyl)imidazol-2-yl]methyl-[[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]amino]methyl]phenyl]acetate (PubChem CID 86637583) has the molecular formula C28H43N5O6SSi and a molecular weight of 605.83 g/mol. Its IUPAC name is methyl 2-[4-[[[1-(3-methylsulfonyloxypropyl)imidazol-2-yl]methyl-[[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]amino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[[1-(3-methylsulfonyloxypropyl)imidazol-2-yl]methyl-[[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]amino]methyl]phenyl]acetate
PubChem CID86637583
Molecular FormulaC28H43N5O6SSi
Molecular Weight605.83 g/mol
Exact Mass605.27
IUPAC Namemethyl 2-[4-[[[1-(3-methylsulfonyloxypropyl)imidazol-2-yl]methyl-[[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]amino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(CN(Cc2nccn2CCCOS(C)(=O)=O)Cc2nccn2COCC[Si](C)(C)C)cc1
InChIInChI=1S/C28H43N5O6SSi/c1-37-28(34)19-24-7-9-25(10-8-24)20-31(21-26-29-11-14-32(26)13-6-16-39-40(2,35)36)22-27-30-12-15-33(27)23-38-17-18-41(3,4)5/h7-12,14-15H,6,13,16-23H2,1-5H3
InChIKeyBEXXFWJOCFCGFF-UHFFFAOYSA-N
XLogP3.68
TPSA117.78 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.83
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[1-(3-methylsulfonyloxypropyl)imidazol-2-yl]methyl-[[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]amino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[[1-(3-methylsulfonyloxypropyl)imidazol-2-yl]methyl-[[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]amino]methyl]phenyl]acetate (CID 86637583) is methyl 2-[4-[[[1-(3-methylsulfonyloxypropyl)imidazol-2-yl]methyl-[[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]amino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[[1-(3-methylsulfonyloxypropyl)imidazol-2-yl]methyl-[[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]amino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[[1-(3-methylsulfonyloxypropyl)imidazol-2-yl]methyl-[[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]amino]methyl]phenyl]acetate is COC(=O)Cc1ccc(CN(Cc2nccn2CCCOS(C)(=O)=O)Cc2nccn2COCC[Si](C)(C)C)cc1.
What is the InChIKey of methyl 2-[4-[[[1-(3-methylsulfonyloxypropyl)imidazol-2-yl]methyl-[[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]amino]methyl]phenyl]acetate?
The InChIKey is BEXXFWJOCFCGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N5O6SSi/c1-37-28(34)19-24-7-9-25(10-8-24)20-31(21-26-29-11-14-32(26)13-6-16-39-40(2,35)36)22-27-30-12-15-33(27)23-38-17-18-41(3,4)5/h7-12,14-15H,6,13,16-23H2,1-5H3.
What are the key properties of methyl 2-[4-[[[1-(3-methylsulfonyloxypropyl)imidazol-2-yl]methyl-[[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]amino]methyl]phenyl]acetate?
methyl 2-[4-[[[1-(3-methylsulfonyloxypropyl)imidazol-2-yl]methyl-[[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]amino]methyl]phenyl]acetate has a molecular weight of 605.83 g/mol, XLogP of 3.68, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[[1-(3-methylsulfonyloxypropyl)imidazol-2-yl]methyl-[[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 86637583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).