3-[2-[2-[2-methyl-1-[2-(methylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]-N-(4-methylpent-2-ynyl)propanamide

C20H38N2O4S2 — CID 167053736

IUPAC3-[2-[2-[2-methyl-1-[2-(methylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]-N-(4-methylpent-2-ynyl)propanamide
SMILESCNCCSSC(OCCOCCOCCC(=O)NCC#CC(C)C)C(C)C
InChIInChI=1S/C20H38N2O4S2/c1-17(2)7-6-9-22-19(23)8-11-24-12-13-25-14-15-26-20(18(3)4)28-27-16-10-21-5/h17-18,20-21H,8-16H2,1-5H3,(H,22,23)
InChIKeyAJRDCJVQVKIXMP-UHFFFAOYSA-N
MW434.67 g/mol
LogP2.78
Rot. Bonds17

About 3-[2-[2-[2-methyl-1-[2-(methylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]-N-(4-methylpent-2-ynyl)propanamide

3-[2-[2-[2-methyl-1-[2-(methylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]-N-(4-methylpent-2-ynyl)propanamide (PubChem CID 167053736) has the molecular formula C20H38N2O4S2 and a molecular weight of 434.67 g/mol. Its IUPAC name is 3-[2-[2-[2-methyl-1-[2-(methylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]-N-(4-methylpent-2-ynyl)propanamide.

Molecular Properties

Compound Name3-[2-[2-[2-methyl-1-[2-(methylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]-N-(4-methylpent-2-ynyl)propanamide
PubChem CID167053736
Molecular FormulaC20H38N2O4S2
Molecular Weight434.67 g/mol
Exact Mass434.23
IUPAC Name3-[2-[2-[2-methyl-1-[2-(methylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]-N-(4-methylpent-2-ynyl)propanamide
SMILESCNCCSSC(OCCOCCOCCC(=O)NCC#CC(C)C)C(C)C
InChIInChI=1S/C20H38N2O4S2/c1-17(2)7-6-9-22-19(23)8-11-24-12-13-25-14-15-26-20(18(3)4)28-27-16-10-21-5/h17-18,20-21H,8-16H2,1-5H3,(H,22,23)
InChIKeyAJRDCJVQVKIXMP-UHFFFAOYSA-N
XLogP2.78
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.67
LogP ≤ 52.78
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-methyl-1-[2-(methylamino)ethyldisulfanyl]propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide
CID 169266816
N-(4-methylpent-2-ynyl)-3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]propanamide;molecular hydrogen
CID 163281743
2-[2-[2-methyl-1-[2-(methylamino)ethyldisulfanyl]propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide;molecular hydrogen
CID 169266815
3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]-N-pent-2-ynylpropanamide
CID 169266997
N-(4-methylpent-2-ynyl)-3-[2-[2-[[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propyl]amino]ethoxy]ethoxy]propanamide;molecular hydrogen
CID 163281715
N-(4-methylpent-2-ynyl)-2-[2-[1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]acetamide
CID 162478707
4-methyl-N-[3-[2-[1-[2-(methylamino)ethyldisulfanyl]ethylamino]ethoxy]prop-1-en-2-yl]pent-2-yn-1-amine
CID 166830903
2-[2-[1-(methyldisulfanyl)propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide
CID 169267178
[2-[2-[2-[3-(4-methylpent-2-ynylamino)-3-oxopropoxy]ethoxy]ethoxy]-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl] thiocyanate
CID 166562559
N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[(4-methylpent-2-ynylcarbamoylamino)oxymethyldisulfanyl]phenyl]acetamide
CID 165135915
N-[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanamide
CID 169185271
4-[1-[2-(1-iodoethylamino)ethyldisulfanyl]ethoxy]butyl N-(4-methylpent-2-ynyl)carbamate
CID 166807131

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-methyl-1-[2-(methylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]-N-(4-methylpent-2-ynyl)propanamide?
The IUPAC name of 3-[2-[2-[2-methyl-1-[2-(methylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]-N-(4-methylpent-2-ynyl)propanamide (CID 167053736) is 3-[2-[2-[2-methyl-1-[2-(methylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]-N-(4-methylpent-2-ynyl)propanamide.
What is the SMILES notation for 3-[2-[2-[2-methyl-1-[2-(methylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]-N-(4-methylpent-2-ynyl)propanamide?
The canonical SMILES for 3-[2-[2-[2-methyl-1-[2-(methylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]-N-(4-methylpent-2-ynyl)propanamide is CNCCSSC(OCCOCCOCCC(=O)NCC#CC(C)C)C(C)C.
What is the InChIKey of 3-[2-[2-[2-methyl-1-[2-(methylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]-N-(4-methylpent-2-ynyl)propanamide?
The InChIKey is AJRDCJVQVKIXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O4S2/c1-17(2)7-6-9-22-19(23)8-11-24-12-13-25-14-15-26-20(18(3)4)28-27-16-10-21-5/h17-18,20-21H,8-16H2,1-5H3,(H,22,23).
What are the key properties of 3-[2-[2-[2-methyl-1-[2-(methylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]-N-(4-methylpent-2-ynyl)propanamide?
3-[2-[2-[2-methyl-1-[2-(methylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]-N-(4-methylpent-2-ynyl)propanamide has a molecular weight of 434.67 g/mol, XLogP of 2.78, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-methyl-1-[2-(methylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]-N-(4-methylpent-2-ynyl)propanamide is sourced from PubChem (CID 167053736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).