2-[2-[1-[[4-(3-methylbutyl)phenyl]disulfanyl]-2-trimethylsilylpropoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide

C27H45NO3S2Si — CID 174095385

IUPAC2-[2-[1-[[4-(3-methylbutyl)phenyl]disulfanyl]-2-trimethylsilylpropoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide
SMILESCC(C)C#CCNC(=O)COCCOC(SSc1ccc(CCC(C)C)cc1)C(C)[Si](C)(C)C
InChIInChI=1S/C27H45NO3S2Si/c1-21(2)10-9-17-28-26(29)20-30-18-19-31-27(23(5)34(6,7)8)33-32-25-15-13-24(14-16-25)12-11-22(3)4/h13-16,21-23,27H,11-12,17-20H2,1-8H3,(H,28,29)
InChIKeyVGFZNQFMWYJNND-UHFFFAOYSA-N
MW523.88 g/mol
LogP6.88
Rot. Bonds15

About 2-[2-[1-[[4-(3-methylbutyl)phenyl]disulfanyl]-2-trimethylsilylpropoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide

2-[2-[1-[[4-(3-methylbutyl)phenyl]disulfanyl]-2-trimethylsilylpropoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide (PubChem CID 174095385) has the molecular formula C27H45NO3S2Si and a molecular weight of 523.88 g/mol. Its IUPAC name is 2-[2-[1-[[4-(3-methylbutyl)phenyl]disulfanyl]-2-trimethylsilylpropoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide.

Molecular Properties

Compound Name2-[2-[1-[[4-(3-methylbutyl)phenyl]disulfanyl]-2-trimethylsilylpropoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide
PubChem CID174095385
Molecular FormulaC27H45NO3S2Si
Molecular Weight523.88 g/mol
Exact Mass523.26
IUPAC Name2-[2-[1-[[4-(3-methylbutyl)phenyl]disulfanyl]-2-trimethylsilylpropoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide
SMILESCC(C)C#CCNC(=O)COCCOC(SSc1ccc(CCC(C)C)cc1)C(C)[Si](C)(C)C
InChIInChI=1S/C27H45NO3S2Si/c1-21(2)10-9-17-28-26(29)20-30-18-19-31-27(23(5)34(6,7)8)33-32-25-15-13-24(14-16-25)12-11-22(3)4/h13-16,21-23,27H,11-12,17-20H2,1-8H3,(H,28,29)
InChIKeyVGFZNQFMWYJNND-UHFFFAOYSA-N
XLogP6.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.88
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[1-(methyldisulfanyl)propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide
CID 169267178
2-[2-[2-methyl-1-[2-(methylamino)ethyldisulfanyl]propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide
CID 169266816
N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[(4-methylpent-2-ynylcarbamoylamino)oxymethyldisulfanyl]phenyl]acetamide
CID 165135915
2-[2-[2-methyl-1-[2-(methylamino)ethyldisulfanyl]propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide;molecular hydrogen
CID 169266815
N-[3-[4-(3-methylbutyl)phenyl]prop-2-ynyl]propanamide
CID 168888399
N-(4-methylpent-2-ynyl)-2-[2-[1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]acetamide
CID 162478707
4-[(methyldisulfanyl)-[2-(7-methyl-2-oxooct-5-ynoxy)ethoxy]methyl]-N-(4-methylpentyl)benzamide
CID 163413309
2-methyl-N-[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxymethyldisulfanyl]propan-2-yl]propanamide
CID 166562560
3-[2-(tert-butyldisulfanyl)-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(7-methyloctanoylamino)ethyl]benzamide
CID 164933484
2-methyl-N-[[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]propan-2-yldisulfanyl]methyl]propanamide;molecular hydrogen
CID 166551905
3-[(2S)-2-(tert-butyldisulfanyl)-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide
CID 155242850
3-[2-[2-[2-methyl-1-[2-(methylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]-N-(4-methylpent-2-ynyl)propanamide
CID 167053736

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[[4-(3-methylbutyl)phenyl]disulfanyl]-2-trimethylsilylpropoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide?
The IUPAC name of 2-[2-[1-[[4-(3-methylbutyl)phenyl]disulfanyl]-2-trimethylsilylpropoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide (CID 174095385) is 2-[2-[1-[[4-(3-methylbutyl)phenyl]disulfanyl]-2-trimethylsilylpropoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide.
What is the SMILES notation for 2-[2-[1-[[4-(3-methylbutyl)phenyl]disulfanyl]-2-trimethylsilylpropoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide?
The canonical SMILES for 2-[2-[1-[[4-(3-methylbutyl)phenyl]disulfanyl]-2-trimethylsilylpropoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide is CC(C)C#CCNC(=O)COCCOC(SSc1ccc(CCC(C)C)cc1)C(C)[Si](C)(C)C.
What is the InChIKey of 2-[2-[1-[[4-(3-methylbutyl)phenyl]disulfanyl]-2-trimethylsilylpropoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide?
The InChIKey is VGFZNQFMWYJNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO3S2Si/c1-21(2)10-9-17-28-26(29)20-30-18-19-31-27(23(5)34(6,7)8)33-32-25-15-13-24(14-16-25)12-11-22(3)4/h13-16,21-23,27H,11-12,17-20H2,1-8H3,(H,28,29).
What are the key properties of 2-[2-[1-[[4-(3-methylbutyl)phenyl]disulfanyl]-2-trimethylsilylpropoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide?
2-[2-[1-[[4-(3-methylbutyl)phenyl]disulfanyl]-2-trimethylsilylpropoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide has a molecular weight of 523.88 g/mol, XLogP of 6.88, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[[4-(3-methylbutyl)phenyl]disulfanyl]-2-trimethylsilylpropoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide is sourced from PubChem (CID 174095385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).