2-[3-[[3-[2-(decyldisulfanyl)ethoxy]-3-oxopropyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 3-butylundecanoate

C42H80N2O6S2 — CID 171658866

IUPAC2-[3-[[3-[2-(decyldisulfanyl)ethoxy]-3-oxopropyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 3-butylundecanoate
SMILESCCCCCCCCCCSSCCOC(=O)CCN(CCCN1CCCC1)CCC(=O)OCCOC(=O)CC(CCCC)CCCCCCCC
InChIInChI=1S/C42H80N2O6S2/c1-4-7-10-12-14-15-17-21-36-51-52-37-35-50-41(46)26-32-44(30-22-29-43-27-19-20-28-43)31-25-40(45)48-33-34-49-42(47)38-39(23-9-6-3)24-18-16-13-11-8-5-2/h39H,4-38H2,1-3H3
InChIKeyWMTGHGAVKFGVFN-UHFFFAOYSA-N
MW773.24 g/mol
LogP10.65
Rot. Bonds38

About 2-[3-[[3-[2-(decyldisulfanyl)ethoxy]-3-oxopropyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 3-butylundecanoate

2-[3-[[3-[2-(decyldisulfanyl)ethoxy]-3-oxopropyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 3-butylundecanoate (PubChem CID 171658866) has the molecular formula C42H80N2O6S2 and a molecular weight of 773.24 g/mol. Its IUPAC name is 2-[3-[[3-[2-(decyldisulfanyl)ethoxy]-3-oxopropyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 3-butylundecanoate.

Molecular Properties

Compound Name2-[3-[[3-[2-(decyldisulfanyl)ethoxy]-3-oxopropyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 3-butylundecanoate
PubChem CID171658866
Molecular FormulaC42H80N2O6S2
Molecular Weight773.24 g/mol
Exact Mass772.55
IUPAC Name2-[3-[[3-[2-(decyldisulfanyl)ethoxy]-3-oxopropyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 3-butylundecanoate
SMILESCCCCCCCCCCSSCCOC(=O)CCN(CCCN1CCCC1)CCC(=O)OCCOC(=O)CC(CCCC)CCCCCCCC
InChIInChI=1S/C42H80N2O6S2/c1-4-7-10-12-14-15-17-21-36-51-52-37-35-50-41(46)26-32-44(30-22-29-43-27-19-20-28-43)31-25-40(45)48-33-34-49-42(47)38-39(23-9-6-3)24-18-16-13-11-8-5-2/h39H,4-38H2,1-3H3
InChIKeyWMTGHGAVKFGVFN-UHFFFAOYSA-N
XLogP10.65
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds38
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.24
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

dodecyl 3-[3-[4-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl]piperazin-1-yl]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate
CID 73388404
2-octyldecyl 3-[[3-(2-octyldecoxy)-3-oxopropyl]-(2-piperidin-1-ylethyl)amino]propanoate
CID 164814121
2-(octyldisulfanyl)ethyl 3-[3-[3-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-(3-hydroxypropyl)amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 174253102
2-(octyldisulfanyl)ethyl 3-[3-[2-hydroxyethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 169182869
2-(octyldisulfanyl)ethyl 3-[2-[2-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 164608509
2-hexyldecyl 6-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(2-pyrrolidin-1-ylethyl)amino]hexanoate
CID 154625774
4-dodecoxybutyl 3-[[3-(4-dodecoxybutoxy)-3-oxopropyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate;ethane
CID 169182854
2-[3-[[3-[2-(4,4-dihexoxybutanoyloxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
CID 171658884
2-(octyldisulfanyl)ethyl 3-[[3-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]-2-hydroxypropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 169182870
[19-(3-butylheptanoyloxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)nonadecyl] 3-butylheptanoate
CID 118403769
2-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
CID 171658666
2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid
CID 165376598

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-[2-(decyldisulfanyl)ethoxy]-3-oxopropyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 3-butylundecanoate?
The IUPAC name of 2-[3-[[3-[2-(decyldisulfanyl)ethoxy]-3-oxopropyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 3-butylundecanoate (CID 171658866) is 2-[3-[[3-[2-(decyldisulfanyl)ethoxy]-3-oxopropyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 3-butylundecanoate.
What is the SMILES notation for 2-[3-[[3-[2-(decyldisulfanyl)ethoxy]-3-oxopropyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 3-butylundecanoate?
The canonical SMILES for 2-[3-[[3-[2-(decyldisulfanyl)ethoxy]-3-oxopropyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 3-butylundecanoate is CCCCCCCCCCSSCCOC(=O)CCN(CCCN1CCCC1)CCC(=O)OCCOC(=O)CC(CCCC)CCCCCCCC.
What is the InChIKey of 2-[3-[[3-[2-(decyldisulfanyl)ethoxy]-3-oxopropyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 3-butylundecanoate?
The InChIKey is WMTGHGAVKFGVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H80N2O6S2/c1-4-7-10-12-14-15-17-21-36-51-52-37-35-50-41(46)26-32-44(30-22-29-43-27-19-20-28-43)31-25-40(45)48-33-34-49-42(47)38-39(23-9-6-3)24-18-16-13-11-8-5-2/h39H,4-38H2,1-3H3.
What are the key properties of 2-[3-[[3-[2-(decyldisulfanyl)ethoxy]-3-oxopropyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 3-butylundecanoate?
2-[3-[[3-[2-(decyldisulfanyl)ethoxy]-3-oxopropyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 3-butylundecanoate has a molecular weight of 773.24 g/mol, XLogP of 10.65, 38 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-[2-(decyldisulfanyl)ethoxy]-3-oxopropyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 3-butylundecanoate is sourced from PubChem (CID 171658866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).