(4R)-4-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-triethylsilyloxyethyl]-N-methoxy-N-methyl-4-(methylsulfanylmethoxy)octanamide

C36H61NO5SSi2 — CID 11468066

IUPAC(4R)-4-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-triethylsilyloxyethyl]-N-methoxy-N-methyl-4-(methylsulfanylmethoxy)octanamide
SMILESCCCC[C@](CCC(=O)N(C)OC)(OCSC)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C36H61NO5SSi2/c1-11-15-27-36(40-30-43-10,28-26-34(38)37(8)39-9)33(42-44(12-2,13-3)14-4)29-41-45(35(5,6)7,31-22-18-16-19-23-31)32-24-20-17-21-25-32/h16-25,33H,11-15,26-30H2,1-10H3/t33-,36+/m0/s1
InChIKeyABVBLBGVGDXJQU-MSEJLTFDSA-N
MW676.13 g/mol
LogP8.02
Rot. Bonds21

About (4R)-4-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-triethylsilyloxyethyl]-N-methoxy-N-methyl-4-(methylsulfanylmethoxy)octanamide

(4R)-4-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-triethylsilyloxyethyl]-N-methoxy-N-methyl-4-(methylsulfanylmethoxy)octanamide (PubChem CID 11468066) has the molecular formula C36H61NO5SSi2 and a molecular weight of 676.13 g/mol. Its IUPAC name is (4R)-4-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-triethylsilyloxyethyl]-N-methoxy-N-methyl-4-(methylsulfanylmethoxy)octanamide.

Molecular Properties

Compound Name(4R)-4-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-triethylsilyloxyethyl]-N-methoxy-N-methyl-4-(methylsulfanylmethoxy)octanamide
PubChem CID11468066
Molecular FormulaC36H61NO5SSi2
Molecular Weight676.13 g/mol
Exact Mass675.38
IUPAC Name(4R)-4-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-triethylsilyloxyethyl]-N-methoxy-N-methyl-4-(methylsulfanylmethoxy)octanamide
SMILESCCCC[C@](CCC(=O)N(C)OC)(OCSC)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C36H61NO5SSi2/c1-11-15-27-36(40-30-43-10,28-26-34(38)37(8)39-9)33(42-44(12-2,13-3)14-4)29-41-45(35(5,6)7,31-22-18-16-19-23-31)32-24-20-17-21-25-32/h16-25,33H,11-15,26-30H2,1-10H3/t33-,36+/m0/s1
InChIKeyABVBLBGVGDXJQU-MSEJLTFDSA-N
XLogP8.02
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.13
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-triethylsilyloxyethyl]-N-methoxy-N-methyl-4-(methylsulfanylmethoxy)octanamide?
The IUPAC name of (4R)-4-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-triethylsilyloxyethyl]-N-methoxy-N-methyl-4-(methylsulfanylmethoxy)octanamide (CID 11468066) is (4R)-4-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-triethylsilyloxyethyl]-N-methoxy-N-methyl-4-(methylsulfanylmethoxy)octanamide.
What is the SMILES notation for (4R)-4-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-triethylsilyloxyethyl]-N-methoxy-N-methyl-4-(methylsulfanylmethoxy)octanamide?
The canonical SMILES for (4R)-4-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-triethylsilyloxyethyl]-N-methoxy-N-methyl-4-(methylsulfanylmethoxy)octanamide is CCCC[C@](CCC(=O)N(C)OC)(OCSC)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](CC)(CC)CC.
What is the InChIKey of (4R)-4-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-triethylsilyloxyethyl]-N-methoxy-N-methyl-4-(methylsulfanylmethoxy)octanamide?
The InChIKey is ABVBLBGVGDXJQU-MSEJLTFDSA-N. The full InChI is InChI=1S/C36H61NO5SSi2/c1-11-15-27-36(40-30-43-10,28-26-34(38)37(8)39-9)33(42-44(12-2,13-3)14-4)29-41-45(35(5,6)7,31-22-18-16-19-23-31)32-24-20-17-21-25-32/h16-25,33H,11-15,26-30H2,1-10H3/t33-,36+/m0/s1.
What are the key properties of (4R)-4-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-triethylsilyloxyethyl]-N-methoxy-N-methyl-4-(methylsulfanylmethoxy)octanamide?
(4R)-4-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-triethylsilyloxyethyl]-N-methoxy-N-methyl-4-(methylsulfanylmethoxy)octanamide has a molecular weight of 676.13 g/mol, XLogP of 8.02, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-triethylsilyloxyethyl]-N-methoxy-N-methyl-4-(methylsulfanylmethoxy)octanamide is sourced from PubChem (CID 11468066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).