2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(4-oxobutyl)amino]ethyl tetradecanoate

C26H50N2O4S — CID 146652353

IUPAC2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(4-oxobutyl)amino]ethyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCCN(CCCC=O)C(=O)CSCCN(C)C
InChIInChI=1S/C26H50N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-17-26(31)32-22-19-28(18-15-16-21-29)25(30)24-33-23-20-27(2)3/h21H,4-20,22-24H2,1-3H3
InChIKeyLNUFGKZJRABBIW-UHFFFAOYSA-N
MW486.76 g/mol
LogP5.33
Rot. Bonds24

About 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(4-oxobutyl)amino]ethyl tetradecanoate

2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(4-oxobutyl)amino]ethyl tetradecanoate (PubChem CID 146652353) has the molecular formula C26H50N2O4S and a molecular weight of 486.76 g/mol. Its IUPAC name is 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(4-oxobutyl)amino]ethyl tetradecanoate.

Molecular Properties

Compound Name2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(4-oxobutyl)amino]ethyl tetradecanoate
PubChem CID146652353
Molecular FormulaC26H50N2O4S
Molecular Weight486.76 g/mol
Exact Mass486.35
IUPAC Name2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(4-oxobutyl)amino]ethyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCCN(CCCC=O)C(=O)CSCCN(C)C
InChIInChI=1S/C26H50N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-17-26(31)32-22-19-28(18-15-16-21-29)25(30)24-33-23-20-27(2)3/h21H,4-20,22-24H2,1-3H3
InChIKeyLNUFGKZJRABBIW-UHFFFAOYSA-N
XLogP5.33
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.76
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
CID 123418607
2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-formyloxyethyl)amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 138657805
[(Z)-undec-2-enyl] 6-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[6-oxo-6-[(E)-undec-2-enoxy]hexyl]amino]hexanoate
CID 118084758
propyl 14-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[(Z)-14-oxo-14-propoxytetradec-11-enyl]amino]tetradecanoate
CID 168838021
2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-propanoyloxyethyl)amino]ethyl propanoate
CID 169015752
2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
CID 123323673
3-[[2-(dimethylamino)acetyl]-(3-octadec-9-enoyloxypropyl)amino]propyl octadec-9-enoate
CID 123189655
2-[2-(dimethylamino)ethyl-methylamino]ethyl pentadecanoate
CID 118631053
2-[4-(dimethylamino)butanoyl-[2-[(8E,10E)-hexadeca-8,10-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 155015588
(Z)-but-2-enedioic acid;2-(dimethylamino)ethyl heptanoate
CID 20841178
propyl 6-(diheptylamino)-6-oxohexanoate
CID 91713245
2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[2-(4-methylpentanoyloxy)ethyl]amino]ethyl 2,4-dimethylhexanoate
CID 170076314

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(4-oxobutyl)amino]ethyl tetradecanoate?
The IUPAC name of 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(4-oxobutyl)amino]ethyl tetradecanoate (CID 146652353) is 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(4-oxobutyl)amino]ethyl tetradecanoate.
What is the SMILES notation for 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(4-oxobutyl)amino]ethyl tetradecanoate?
The canonical SMILES for 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(4-oxobutyl)amino]ethyl tetradecanoate is CCCCCCCCCCCCCC(=O)OCCN(CCCC=O)C(=O)CSCCN(C)C.
What is the InChIKey of 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(4-oxobutyl)amino]ethyl tetradecanoate?
The InChIKey is LNUFGKZJRABBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-17-26(31)32-22-19-28(18-15-16-21-29)25(30)24-33-23-20-27(2)3/h21H,4-20,22-24H2,1-3H3.
What are the key properties of 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(4-oxobutyl)amino]ethyl tetradecanoate?
2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(4-oxobutyl)amino]ethyl tetradecanoate has a molecular weight of 486.76 g/mol, XLogP of 5.33, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(4-oxobutyl)amino]ethyl tetradecanoate is sourced from PubChem (CID 146652353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).