2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[2-(4-methylpentanoyloxy)ethyl]amino]ethyl 2,4-dimethylhexanoate

C24H46N2O5S — CID 170076314

IUPAC2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[2-(4-methylpentanoyloxy)ethyl]amino]ethyl 2,4-dimethylhexanoate
SMILESCCC(C)CC(C)C(=O)OCCN(CCOC(=O)CCC(C)C)C(=O)CSCCN(C)C
InChIInChI=1S/C24H46N2O5S/c1-8-20(4)17-21(5)24(29)31-15-12-26(22(27)18-32-16-13-25(6)7)11-14-30-23(28)10-9-19(2)3/h19-21H,8-18H2,1-7H3
InChIKeyAPIXEOOTGRXNDV-UHFFFAOYSA-N
MW474.71 g/mol
LogP3.70
Rot. Bonds18

About 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[2-(4-methylpentanoyloxy)ethyl]amino]ethyl 2,4-dimethylhexanoate

2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[2-(4-methylpentanoyloxy)ethyl]amino]ethyl 2,4-dimethylhexanoate (PubChem CID 170076314) has the molecular formula C24H46N2O5S and a molecular weight of 474.71 g/mol. Its IUPAC name is 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[2-(4-methylpentanoyloxy)ethyl]amino]ethyl 2,4-dimethylhexanoate.

Molecular Properties

Compound Name2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[2-(4-methylpentanoyloxy)ethyl]amino]ethyl 2,4-dimethylhexanoate
PubChem CID170076314
Molecular FormulaC24H46N2O5S
Molecular Weight474.71 g/mol
Exact Mass474.31
IUPAC Name2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[2-(4-methylpentanoyloxy)ethyl]amino]ethyl 2,4-dimethylhexanoate
SMILESCCC(C)CC(C)C(=O)OCCN(CCOC(=O)CCC(C)C)C(=O)CSCCN(C)C
InChIInChI=1S/C24H46N2O5S/c1-8-20(4)17-21(5)24(29)31-15-12-26(22(27)18-32-16-13-25(6)7)11-14-30-23(28)10-9-19(2)3/h19-21H,8-18H2,1-7H3
InChIKeyAPIXEOOTGRXNDV-UHFFFAOYSA-N
XLogP3.70
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.71
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-propanoyloxyethyl)amino]ethyl propanoate
CID 169015752
2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[2-(2,4-dimethylpentanoyloxy)ethyl]amino]ethyl 2,2,4-trimethylpentanoate
CID 170076305
2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(4-oxobutyl)amino]ethyl tetradecanoate
CID 146652353
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
2-[2-(dimethylamino)ethylsulfanyl]-N-(2-hydroxyethyl)-N-(2-methoxyethyl)acetamide
CID 137466262
propyl 14-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[(Z)-14-oxo-14-propoxytetradec-11-enyl]amino]tetradecanoate
CID 168838021
ethyl (2R,4R)-2,4-dimethylhexanoate
CID 143853541
3-methylbutyl 5-(dimethylamino)-4-methyl-5-oxopentanoate
CID 58332852
[(Z)-undec-2-enyl] 6-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[6-oxo-6-[(E)-undec-2-enoxy]hexyl]amino]hexanoate
CID 118084758
1-O-[2-(dimethylamino)ethyl] 5-O-ethyl 2-chloro-4-methylpentanedioate
CID 90051387
2-[3-(diethylamino)propanoyl-[2-(8-methylnonanoyloxy)ethyl]amino]ethyl 8-methylnonanoate
CID 176872410

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[2-(4-methylpentanoyloxy)ethyl]amino]ethyl 2,4-dimethylhexanoate?
The IUPAC name of 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[2-(4-methylpentanoyloxy)ethyl]amino]ethyl 2,4-dimethylhexanoate (CID 170076314) is 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[2-(4-methylpentanoyloxy)ethyl]amino]ethyl 2,4-dimethylhexanoate.
What is the SMILES notation for 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[2-(4-methylpentanoyloxy)ethyl]amino]ethyl 2,4-dimethylhexanoate?
The canonical SMILES for 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[2-(4-methylpentanoyloxy)ethyl]amino]ethyl 2,4-dimethylhexanoate is CCC(C)CC(C)C(=O)OCCN(CCOC(=O)CCC(C)C)C(=O)CSCCN(C)C.
What is the InChIKey of 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[2-(4-methylpentanoyloxy)ethyl]amino]ethyl 2,4-dimethylhexanoate?
The InChIKey is APIXEOOTGRXNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N2O5S/c1-8-20(4)17-21(5)24(29)31-15-12-26(22(27)18-32-16-13-25(6)7)11-14-30-23(28)10-9-19(2)3/h19-21H,8-18H2,1-7H3.
What are the key properties of 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[2-(4-methylpentanoyloxy)ethyl]amino]ethyl 2,4-dimethylhexanoate?
2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[2-(4-methylpentanoyloxy)ethyl]amino]ethyl 2,4-dimethylhexanoate has a molecular weight of 474.71 g/mol, XLogP of 3.70, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[2-(4-methylpentanoyloxy)ethyl]amino]ethyl 2,4-dimethylhexanoate is sourced from PubChem (CID 170076314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).