2-methyl-N-[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxymethyldisulfanyl]propan-2-yl]propanamide

C18H32N2O4S2 — CID 166562560

IUPAC2-methyl-N-[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxymethyldisulfanyl]propan-2-yl]propanamide
SMILESCC(C)C#CCNC(=O)COCCOCSSC(C)(C)NC(=O)C(C)C
InChIInChI=1S/C18H32N2O4S2/c1-14(2)8-7-9-19-16(21)12-23-10-11-24-13-25-26-18(5,6)20-17(22)15(3)4/h14-15H,9-13H2,1-6H3,(H,19,21)(H,20,22)
InChIKeyWVDMBUNYQHQFEH-UHFFFAOYSA-N
MW404.60 g/mol
LogP2.64
Rot. Bonds12

About 2-methyl-N-[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxymethyldisulfanyl]propan-2-yl]propanamide

2-methyl-N-[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxymethyldisulfanyl]propan-2-yl]propanamide (PubChem CID 166562560) has the molecular formula C18H32N2O4S2 and a molecular weight of 404.60 g/mol. Its IUPAC name is 2-methyl-N-[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxymethyldisulfanyl]propan-2-yl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxymethyldisulfanyl]propan-2-yl]propanamide
PubChem CID166562560
Molecular FormulaC18H32N2O4S2
Molecular Weight404.60 g/mol
Exact Mass404.18
IUPAC Name2-methyl-N-[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxymethyldisulfanyl]propan-2-yl]propanamide
SMILESCC(C)C#CCNC(=O)COCCOCSSC(C)(C)NC(=O)C(C)C
InChIInChI=1S/C18H32N2O4S2/c1-14(2)8-7-9-19-16(21)12-23-10-11-24-13-25-26-18(5,6)20-17(22)15(3)4/h14-15H,9-13H2,1-6H3,(H,19,21)(H,20,22)
InChIKeyWVDMBUNYQHQFEH-UHFFFAOYSA-N
XLogP2.64
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 52.64
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-methyl-N-[[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]propan-2-yldisulfanyl]methyl]propanamide;molecular hydrogen
CID 166551905
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
2-methyl-N-[[1-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxy]ethyldisulfanyl]methyl]propanamide
CID 166807172
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;molecular hydrogen
CID 169266815
N-[2-[2-[2-[2-[2-[2-(2,2-dimethylpropylamino)-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-methylpropanamide
CID 155459719
N-[2-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxymethyldisulfanyl]propyl]prop-2-enamide
CID 166807132
2-[2-[1-[[4-(3-methylbutyl)phenyl]disulfanyl]-2-trimethylsilylpropoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide
CID 174095385
[2-methyl-4-[2-methyl-5-(4-methylpent-2-ynylamino)-5-oxopentan-2-yl]oxybutan-2-yl]carbamothioic S-acid
CID 138568254
1-[4-[[2-(butylamino)ethyldisulfanyl]methoxy]butyl]-3-(4-methylpent-2-ynyl)urea
CID 155048814
3-[(2S)-2-(tert-butyldisulfanyl)-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide
CID 155242850

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxymethyldisulfanyl]propan-2-yl]propanamide?
The IUPAC name of 2-methyl-N-[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxymethyldisulfanyl]propan-2-yl]propanamide (CID 166562560) is 2-methyl-N-[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxymethyldisulfanyl]propan-2-yl]propanamide.
What is the SMILES notation for 2-methyl-N-[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxymethyldisulfanyl]propan-2-yl]propanamide?
The canonical SMILES for 2-methyl-N-[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxymethyldisulfanyl]propan-2-yl]propanamide is CC(C)C#CCNC(=O)COCCOCSSC(C)(C)NC(=O)C(C)C.
What is the InChIKey of 2-methyl-N-[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxymethyldisulfanyl]propan-2-yl]propanamide?
The InChIKey is WVDMBUNYQHQFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O4S2/c1-14(2)8-7-9-19-16(21)12-23-10-11-24-13-25-26-18(5,6)20-17(22)15(3)4/h14-15H,9-13H2,1-6H3,(H,19,21)(H,20,22).
What are the key properties of 2-methyl-N-[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxymethyldisulfanyl]propan-2-yl]propanamide?
2-methyl-N-[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxymethyldisulfanyl]propan-2-yl]propanamide has a molecular weight of 404.60 g/mol, XLogP of 2.64, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxymethyldisulfanyl]propan-2-yl]propanamide is sourced from PubChem (CID 166562560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).