2-methyl-N-[[1-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxy]ethyldisulfanyl]methyl]propanamide

C16H28N2O4S2 — CID 166807172

IUPAC2-methyl-N-[[1-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxy]ethyldisulfanyl]methyl]propanamide
SMILESCCC#CCNC(=O)COCCOC(C)SSCNC(=O)C(C)C
InChIInChI=1S/C16H28N2O4S2/c1-5-6-7-8-17-15(19)11-21-9-10-22-14(4)24-23-12-18-16(20)13(2)3/h13-14H,5,8-12H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyMOWZNDAEZQMGNI-UHFFFAOYSA-N
MW376.54 g/mol
LogP2.01
Rot. Bonds12

About 2-methyl-N-[[1-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxy]ethyldisulfanyl]methyl]propanamide

2-methyl-N-[[1-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxy]ethyldisulfanyl]methyl]propanamide (PubChem CID 166807172) has the molecular formula C16H28N2O4S2 and a molecular weight of 376.54 g/mol. Its IUPAC name is 2-methyl-N-[[1-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxy]ethyldisulfanyl]methyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[[1-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxy]ethyldisulfanyl]methyl]propanamide
PubChem CID166807172
Molecular FormulaC16H28N2O4S2
Molecular Weight376.54 g/mol
Exact Mass376.15
IUPAC Name2-methyl-N-[[1-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxy]ethyldisulfanyl]methyl]propanamide
SMILESCCC#CCNC(=O)COCCOC(C)SSCNC(=O)C(C)C
InChIInChI=1S/C16H28N2O4S2/c1-5-6-7-8-17-15(19)11-21-9-10-22-14(4)24-23-12-18-16(20)13(2)3/h13-14H,5,8-12H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyMOWZNDAEZQMGNI-UHFFFAOYSA-N
XLogP2.01
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[1-(acetamidomethyldisulfanyl)ethoxy]ethoxy]-N-but-2-ynylacetamide
CID 170184384
ethane;N-pent-2-ynyl-2-[2-(1-sulfidosulfanylethoxy)ethoxy]acetamide;uranium
CID 169267046
2-methyl-N-[[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]propan-2-yldisulfanyl]methyl]propanamide;molecular hydrogen
CID 166551905
N-[2-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxymethyldisulfanyl]propyl]prop-2-enamide
CID 166807132
2-[2-[1-(methyldisulfanyl)propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide
CID 169267178
2-methyl-N-[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxymethyldisulfanyl]propan-2-yl]propanamide
CID 166562560
N-(4-methylpent-2-ynyl)-2-[2-[1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]acetamide
CID 162478707
2-[2-[2-methyl-1-[2-(methylamino)ethyldisulfanyl]propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide
CID 169266816
3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]-N-pent-2-ynylpropanamide
CID 169266997
N-[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]ethyl]-2-methylpropanamide
CID 155402187
2-methyl-N-[2-[2-[2-(1-methylsulfanylethoxy)ethoxy]ethoxy]ethyl]propanamide
CID 166816741
2-[2-[2-methyl-1-[2-(methylamino)ethyldisulfanyl]propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide;molecular hydrogen
CID 169266815

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[1-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxy]ethyldisulfanyl]methyl]propanamide?
The IUPAC name of 2-methyl-N-[[1-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxy]ethyldisulfanyl]methyl]propanamide (CID 166807172) is 2-methyl-N-[[1-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxy]ethyldisulfanyl]methyl]propanamide.
What is the SMILES notation for 2-methyl-N-[[1-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxy]ethyldisulfanyl]methyl]propanamide?
The canonical SMILES for 2-methyl-N-[[1-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxy]ethyldisulfanyl]methyl]propanamide is CCC#CCNC(=O)COCCOC(C)SSCNC(=O)C(C)C.
What is the InChIKey of 2-methyl-N-[[1-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxy]ethyldisulfanyl]methyl]propanamide?
The InChIKey is MOWZNDAEZQMGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O4S2/c1-5-6-7-8-17-15(19)11-21-9-10-22-14(4)24-23-12-18-16(20)13(2)3/h13-14H,5,8-12H2,1-4H3,(H,17,19)(H,18,20).
What are the key properties of 2-methyl-N-[[1-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxy]ethyldisulfanyl]methyl]propanamide?
2-methyl-N-[[1-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxy]ethyldisulfanyl]methyl]propanamide has a molecular weight of 376.54 g/mol, XLogP of 2.01, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[1-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxy]ethyldisulfanyl]methyl]propanamide is sourced from PubChem (CID 166807172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).