azane;3-[4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenoxy]propyl hydrogen sulfate

C40H50F2N2O8SSi — CID 173152385

IUPACazane;3-[4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenoxy]propyl hydrogen sulfate
SMILESCC(C)(C)[Si](C)(C)OC(CCC1C(=O)N(c2ccc(F)cc2)C1c1ccc(OCCCOS(=O)(=O)O)cc1OCc1ccccc1)c1ccc(F)cc1.N
InChIInChI=1S/C40H47F2NO8SSi.H3N/c1-40(2,3)53(4,5)51-36(29-12-14-30(41)15-13-29)23-22-35-38(43(39(35)44)32-18-16-31(42)17-19-32)34-21-20-33(48-24-9-25-50-52(45,46)47)26-37(34)49-27-28-10-7-6-8-11-28;/h6-8,10-21,26,35-36,38H,9,22-25,27H2,1-5H3,(H,45,46,47);1H3
InChIKeyZDRHWNUCFCCJRH-UHFFFAOYSA-N
MW785.00 g/mol
LogP9.54
Rot. Bonds17

About azane;3-[4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenoxy]propyl hydrogen sulfate

azane;3-[4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenoxy]propyl hydrogen sulfate (PubChem CID 173152385) has the molecular formula C40H50F2N2O8SSi and a molecular weight of 785.00 g/mol. Its IUPAC name is azane;3-[4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenoxy]propyl hydrogen sulfate.

Molecular Properties

Compound Nameazane;3-[4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenoxy]propyl hydrogen sulfate
PubChem CID173152385
Molecular FormulaC40H50F2N2O8SSi
Molecular Weight785.00 g/mol
Exact Mass784.30
IUPAC Nameazane;3-[4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenoxy]propyl hydrogen sulfate
SMILESCC(C)(C)[Si](C)(C)OC(CCC1C(=O)N(c2ccc(F)cc2)C1c1ccc(OCCCOS(=O)(=O)O)cc1OCc1ccccc1)c1ccc(F)cc1.N
InChIInChI=1S/C40H47F2NO8SSi.H3N/c1-40(2,3)53(4,5)51-36(29-12-14-30(41)15-13-29)23-22-35-38(43(39(35)44)32-18-16-31(42)17-19-32)34-21-20-33(48-24-9-25-50-52(45,46)47)26-37(34)49-27-28-10-7-6-8-11-28;/h6-8,10-21,26,35-36,38H,9,22-25,27H2,1-5H3,(H,45,46,47);1H3
InChIKeyZDRHWNUCFCCJRH-UHFFFAOYSA-N
XLogP9.54
TPSA146.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.00
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azane;3-[4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenoxy]propyl hydrogen sulfate?
The IUPAC name of azane;3-[4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenoxy]propyl hydrogen sulfate (CID 173152385) is azane;3-[4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenoxy]propyl hydrogen sulfate.
What is the SMILES notation for azane;3-[4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenoxy]propyl hydrogen sulfate?
The canonical SMILES for azane;3-[4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenoxy]propyl hydrogen sulfate is CC(C)(C)[Si](C)(C)OC(CCC1C(=O)N(c2ccc(F)cc2)C1c1ccc(OCCCOS(=O)(=O)O)cc1OCc1ccccc1)c1ccc(F)cc1.N.
What is the InChIKey of azane;3-[4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenoxy]propyl hydrogen sulfate?
The InChIKey is ZDRHWNUCFCCJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47F2NO8SSi.H3N/c1-40(2,3)53(4,5)51-36(29-12-14-30(41)15-13-29)23-22-35-38(43(39(35)44)32-18-16-31(42)17-19-32)34-21-20-33(48-24-9-25-50-52(45,46)47)26-37(34)49-27-28-10-7-6-8-11-28;/h6-8,10-21,26,35-36,38H,9,22-25,27H2,1-5H3,(H,45,46,47);1H3.
What are the key properties of azane;3-[4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenoxy]propyl hydrogen sulfate?
azane;3-[4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenoxy]propyl hydrogen sulfate has a molecular weight of 785.00 g/mol, XLogP of 9.54, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3-[4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenoxy]propyl hydrogen sulfate is sourced from PubChem (CID 173152385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).