2-hexylsulfanylethyl 4-[4-[2-[bis[4-(2-hexylsulfanylethoxy)-4-oxobutyl]amino]ethyl]piperazin-1-yl]butanoate

C42H81N3O6S3 — CID 176807946

IUPAC2-hexylsulfanylethyl 4-[4-[2-[bis[4-(2-hexylsulfanylethoxy)-4-oxobutyl]amino]ethyl]piperazin-1-yl]butanoate
SMILESCCCCCCSCCOC(=O)CCCN(CCCC(=O)OCCSCCCCCC)CCN1CCN(CCCC(=O)OCCSCCCCCC)CC1
InChIInChI=1S/C42H81N3O6S3/c1-4-7-10-13-34-52-37-31-49-40(46)19-16-22-43(23-17-20-41(47)50-32-38-53-35-14-11-8-5-2)25-28-45-29-26-44(27-30-45)24-18-21-42(48)51-33-39-54-36-15-12-9-6-3/h4-39H2,1-3H3
InChIKeyCKKHTDLJKOCMJK-UHFFFAOYSA-N
MW820.33 g/mol
LogP8.82
Rot. Bonds39

About 2-hexylsulfanylethyl 4-[4-[2-[bis[4-(2-hexylsulfanylethoxy)-4-oxobutyl]amino]ethyl]piperazin-1-yl]butanoate

2-hexylsulfanylethyl 4-[4-[2-[bis[4-(2-hexylsulfanylethoxy)-4-oxobutyl]amino]ethyl]piperazin-1-yl]butanoate (PubChem CID 176807946) has the molecular formula C42H81N3O6S3 and a molecular weight of 820.33 g/mol. Its IUPAC name is 2-hexylsulfanylethyl 4-[4-[2-[bis[4-(2-hexylsulfanylethoxy)-4-oxobutyl]amino]ethyl]piperazin-1-yl]butanoate.

Molecular Properties

Compound Name2-hexylsulfanylethyl 4-[4-[2-[bis[4-(2-hexylsulfanylethoxy)-4-oxobutyl]amino]ethyl]piperazin-1-yl]butanoate
PubChem CID176807946
Molecular FormulaC42H81N3O6S3
Molecular Weight820.33 g/mol
Exact Mass819.53
IUPAC Name2-hexylsulfanylethyl 4-[4-[2-[bis[4-(2-hexylsulfanylethoxy)-4-oxobutyl]amino]ethyl]piperazin-1-yl]butanoate
SMILESCCCCCCSCCOC(=O)CCCN(CCCC(=O)OCCSCCCCCC)CCN1CCN(CCCC(=O)OCCSCCCCCC)CC1
InChIInChI=1S/C42H81N3O6S3/c1-4-7-10-13-34-52-37-31-49-40(46)19-16-22-43(23-17-20-41(47)50-32-38-53-35-14-11-8-5-2)25-28-45-29-26-44(27-30-45)24-18-21-42(48)51-33-39-54-36-15-12-9-6-3/h4-39H2,1-3H3
InChIKeyCKKHTDLJKOCMJK-UHFFFAOYSA-N
XLogP8.82
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds39
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.33
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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
methyl 3-[2-[4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]piperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 90207701
2-[bis[2-(3-dodecylsulfanylpropanoyloxy)ethyl]amino]ethyl 3-dodecylsulfanylpropanoate
CID 58939640
2-tetradecylsulfanylethyl butanoate
CID 167110320
2-[4-[4-(propan-2-yldisulfanyl)butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydodecyl)amino]butanoate
CID 176948991
2-[4-[4-[4-[bis[(Z)-2-hydroxyoctadec-9-enyl]amino]butyldisulfanyl]butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 166078336
2-[4-[2-[4-[bis(2-hydroxydecyl)amino]butanoylsulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 166078585
4-dodecoxybutyl 3-[[3-(4-dodecoxybutoxy)-3-oxopropyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate;ethane
CID 169182854
2-[3-[2-[3-[2-[3-[[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-[2-[3-[2-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-hexylsulfanyl-2-methylpropanoate
CID 164845100
pentyl 8-[2-(4-methylpiperazin-1-yl)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 167418965
pentan-3-yl 6-[4-[4-[4-[2-[4-[bis(2-hydroxydodecyl)amino]butanoyloxy]ethyl]piperazin-1-yl]butyldisulfanyl]butyl-(2-hydroxy-6-oxo-6-pentan-3-yloxyhexyl)amino]-5-hydroxyhexanoate
CID 176948986
[2-[3-[3-[4-[3-[bis[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propanoyloxymethyl]-3-hexanoyloxypropyl] hexanoate
CID 174306068

Frequently Asked Questions

What is the IUPAC name of 2-hexylsulfanylethyl 4-[4-[2-[bis[4-(2-hexylsulfanylethoxy)-4-oxobutyl]amino]ethyl]piperazin-1-yl]butanoate?
The IUPAC name of 2-hexylsulfanylethyl 4-[4-[2-[bis[4-(2-hexylsulfanylethoxy)-4-oxobutyl]amino]ethyl]piperazin-1-yl]butanoate (CID 176807946) is 2-hexylsulfanylethyl 4-[4-[2-[bis[4-(2-hexylsulfanylethoxy)-4-oxobutyl]amino]ethyl]piperazin-1-yl]butanoate.
What is the SMILES notation for 2-hexylsulfanylethyl 4-[4-[2-[bis[4-(2-hexylsulfanylethoxy)-4-oxobutyl]amino]ethyl]piperazin-1-yl]butanoate?
The canonical SMILES for 2-hexylsulfanylethyl 4-[4-[2-[bis[4-(2-hexylsulfanylethoxy)-4-oxobutyl]amino]ethyl]piperazin-1-yl]butanoate is CCCCCCSCCOC(=O)CCCN(CCCC(=O)OCCSCCCCCC)CCN1CCN(CCCC(=O)OCCSCCCCCC)CC1.
What is the InChIKey of 2-hexylsulfanylethyl 4-[4-[2-[bis[4-(2-hexylsulfanylethoxy)-4-oxobutyl]amino]ethyl]piperazin-1-yl]butanoate?
The InChIKey is CKKHTDLJKOCMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H81N3O6S3/c1-4-7-10-13-34-52-37-31-49-40(46)19-16-22-43(23-17-20-41(47)50-32-38-53-35-14-11-8-5-2)25-28-45-29-26-44(27-30-45)24-18-21-42(48)51-33-39-54-36-15-12-9-6-3/h4-39H2,1-3H3.
What are the key properties of 2-hexylsulfanylethyl 4-[4-[2-[bis[4-(2-hexylsulfanylethoxy)-4-oxobutyl]amino]ethyl]piperazin-1-yl]butanoate?
2-hexylsulfanylethyl 4-[4-[2-[bis[4-(2-hexylsulfanylethoxy)-4-oxobutyl]amino]ethyl]piperazin-1-yl]butanoate has a molecular weight of 820.33 g/mol, XLogP of 8.82, 39 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylsulfanylethyl 4-[4-[2-[bis[4-(2-hexylsulfanylethoxy)-4-oxobutyl]amino]ethyl]piperazin-1-yl]butanoate is sourced from PubChem (CID 176807946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).