2-ethylhexyl 3-[4-[2-(diethylamino)ethylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate

C41H81N3O4S — CID 171634505

IUPAC2-ethylhexyl 3-[4-[2-(diethylamino)ethylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate
SMILESCCCCCCCCCCC(CCCCCCCC)C(=O)NC(CCSCCC(=O)OCC(CC)CCCC)C(=O)NCCN(CC)CC
InChIInChI=1S/C41H81N3O4S/c1-7-13-16-18-20-21-23-25-28-37(27-24-22-19-17-14-8-2)40(46)43-38(41(47)42-31-32-44(11-5)12-6)29-33-49-34-30-39(45)48-35-36(10-4)26-15-9-3/h36-38H,7-35H2,1-6H3,(H,42,47)(H,43,46)
InChIKeyMEASYZDJLHMEAZ-UHFFFAOYSA-N
MW712.18 g/mol
LogP10.10
Rot. Bonds36

About 2-ethylhexyl 3-[4-[2-(diethylamino)ethylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate

2-ethylhexyl 3-[4-[2-(diethylamino)ethylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate (PubChem CID 171634505) has the molecular formula C41H81N3O4S and a molecular weight of 712.18 g/mol. Its IUPAC name is 2-ethylhexyl 3-[4-[2-(diethylamino)ethylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-[4-[2-(diethylamino)ethylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate
PubChem CID171634505
Molecular FormulaC41H81N3O4S
Molecular Weight712.18 g/mol
Exact Mass711.59
IUPAC Name2-ethylhexyl 3-[4-[2-(diethylamino)ethylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate
SMILESCCCCCCCCCCC(CCCCCCCC)C(=O)NC(CCSCCC(=O)OCC(CC)CCCC)C(=O)NCCN(CC)CC
InChIInChI=1S/C41H81N3O4S/c1-7-13-16-18-20-21-23-25-28-37(27-24-22-19-17-14-8-2)40(46)43-38(41(47)42-31-32-44(11-5)12-6)29-33-49-34-30-39(45)48-35-36(10-4)26-15-9-3/h36-38H,7-35H2,1-6H3,(H,42,47)(H,43,46)
InChIKeyMEASYZDJLHMEAZ-UHFFFAOYSA-N
XLogP10.10
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.18
LogP ≤ 510.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl 3-[4-[(1-methylpiperidin-4-yl)amino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate
CID 171634339
8-methylnonyl 3-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate
CID 171634571
[(9Z,12Z)-octadeca-9,12-dienyl] 3-[4-[2-(dimethylamino)ethylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate
CID 171634293
tridecyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)butyl]sulfanylpropanoate
CID 171634320
tridecyl 3-[4-[2-(dimethylamino)ethyl-methylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate
CID 171634402
dec-2-ynyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(2-piperidin-1-ylethylamino)butyl]sulfanylpropanoate
CID 171634311
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylundecyl nonanoate
CID 176969573
2-ethylhexyl hexadecanoate;2-octylhexadecanoic acid
CID 87380356
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[4-[2-(diethylamino)ethylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate?
The IUPAC name of 2-ethylhexyl 3-[4-[2-(diethylamino)ethylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate (CID 171634505) is 2-ethylhexyl 3-[4-[2-(diethylamino)ethylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate.
What is the SMILES notation for 2-ethylhexyl 3-[4-[2-(diethylamino)ethylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate?
The canonical SMILES for 2-ethylhexyl 3-[4-[2-(diethylamino)ethylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate is CCCCCCCCCCC(CCCCCCCC)C(=O)NC(CCSCCC(=O)OCC(CC)CCCC)C(=O)NCCN(CC)CC.
What is the InChIKey of 2-ethylhexyl 3-[4-[2-(diethylamino)ethylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate?
The InChIKey is MEASYZDJLHMEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H81N3O4S/c1-7-13-16-18-20-21-23-25-28-37(27-24-22-19-17-14-8-2)40(46)43-38(41(47)42-31-32-44(11-5)12-6)29-33-49-34-30-39(45)48-35-36(10-4)26-15-9-3/h36-38H,7-35H2,1-6H3,(H,42,47)(H,43,46).
What are the key properties of 2-ethylhexyl 3-[4-[2-(diethylamino)ethylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate?
2-ethylhexyl 3-[4-[2-(diethylamino)ethylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate has a molecular weight of 712.18 g/mol, XLogP of 10.10, 36 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-[4-[2-(diethylamino)ethylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate is sourced from PubChem (CID 171634505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).