4-methyl-4-(2-methylbutoxymethyldisulfanyl)-N-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethyl]pentanamide

C20H37F3N2O5S2 — CID 135257027

IUPAC4-methyl-4-(2-methylbutoxymethyldisulfanyl)-N-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethyl]pentanamide
SMILESCCC(C)COCSSC(C)(C)CCC(=O)NCCOCCOCCNC(=O)C(F)(F)F
InChIInChI=1S/C20H37F3N2O5S2/c1-5-16(2)14-30-15-31-32-19(3,4)7-6-17(26)24-8-10-28-12-13-29-11-9-25-18(27)20(21,22)23/h16H,5-15H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyGFBIUQDBTLUHJU-UHFFFAOYSA-N
MW506.65 g/mol
LogP3.77
Rot. Bonds19

About 4-methyl-4-(2-methylbutoxymethyldisulfanyl)-N-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethyl]pentanamide

4-methyl-4-(2-methylbutoxymethyldisulfanyl)-N-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethyl]pentanamide (PubChem CID 135257027) has the molecular formula C20H37F3N2O5S2 and a molecular weight of 506.65 g/mol. Its IUPAC name is 4-methyl-4-(2-methylbutoxymethyldisulfanyl)-N-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethyl]pentanamide.

Molecular Properties

Compound Name4-methyl-4-(2-methylbutoxymethyldisulfanyl)-N-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethyl]pentanamide
PubChem CID135257027
Molecular FormulaC20H37F3N2O5S2
Molecular Weight506.65 g/mol
Exact Mass506.21
IUPAC Name4-methyl-4-(2-methylbutoxymethyldisulfanyl)-N-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethyl]pentanamide
SMILESCCC(C)COCSSC(C)(C)CCC(=O)NCCOCCOCCNC(=O)C(F)(F)F
InChIInChI=1S/C20H37F3N2O5S2/c1-5-16(2)14-30-15-31-32-19(3,4)7-6-17(26)24-8-10-28-12-13-29-11-9-25-18(27)20(21,22)23/h16H,5-15H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyGFBIUQDBTLUHJU-UHFFFAOYSA-N
XLogP3.77
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-(5-methylheptyl)acetamide
CID 143979183
N-[2-(2-aminoethoxy)ethyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide;hydrochloride
CID 156792788
4-hydroxy-N-[2-[2-(4-methylhexoxy)ethoxy]ethyl]butanamide
CID 163400778
2,2,2-trifluoro-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]acetamide
CID 86639757
N-[2-(2-methoxyethoxy)ethyl]-4,4-dimethylpentanamide
CID 139430629
N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-4,4-dimethylpentanamide
CID 131982939
2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethyl carbamate
CID 175081117
[3-(4-aminobutoxymethyldisulfanyl)-3-methylbutyl] N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]carbamate
CID 163281773
butan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 544422
N'-[2-[2-[2-[2-[2-[2-[[(5S)-5-methylheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-N-[(5R)-5-methyl-7-oxooctyl]pentanediamide
CID 123464565
N-[2-[2-[2-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]-4,4-dimethylpentanamide
CID 168855315
3-methyl-N-[2-[2-[2-[3-(4-methylpentylamino)-3-oxopropoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 168959082

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(2-methylbutoxymethyldisulfanyl)-N-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethyl]pentanamide?
The IUPAC name of 4-methyl-4-(2-methylbutoxymethyldisulfanyl)-N-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethyl]pentanamide (CID 135257027) is 4-methyl-4-(2-methylbutoxymethyldisulfanyl)-N-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethyl]pentanamide.
What is the SMILES notation for 4-methyl-4-(2-methylbutoxymethyldisulfanyl)-N-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethyl]pentanamide?
The canonical SMILES for 4-methyl-4-(2-methylbutoxymethyldisulfanyl)-N-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethyl]pentanamide is CCC(C)COCSSC(C)(C)CCC(=O)NCCOCCOCCNC(=O)C(F)(F)F.
What is the InChIKey of 4-methyl-4-(2-methylbutoxymethyldisulfanyl)-N-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethyl]pentanamide?
The InChIKey is GFBIUQDBTLUHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37F3N2O5S2/c1-5-16(2)14-30-15-31-32-19(3,4)7-6-17(26)24-8-10-28-12-13-29-11-9-25-18(27)20(21,22)23/h16H,5-15H2,1-4H3,(H,24,26)(H,25,27).
What are the key properties of 4-methyl-4-(2-methylbutoxymethyldisulfanyl)-N-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethyl]pentanamide?
4-methyl-4-(2-methylbutoxymethyldisulfanyl)-N-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethyl]pentanamide has a molecular weight of 506.65 g/mol, XLogP of 3.77, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(2-methylbutoxymethyldisulfanyl)-N-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 135257027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).