2-[4-[4-(propan-2-yldisulfanyl)butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydodecyl)amino]butanoate

C41H83N3O4S2 — CID 176948991

IUPAC2-[4-[4-(propan-2-yldisulfanyl)butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydodecyl)amino]butanoate
SMILESCCCCCCCCCCC(O)CN(CCCC(=O)OCCN1CCN(CCCCSSC(C)C)CC1)CC(O)CCCCCCCCCC
InChIInChI=1S/C41H83N3O4S2/c1-5-7-9-11-13-15-17-19-24-39(45)36-44(37-40(46)25-20-18-16-14-12-10-8-6-2)28-23-26-41(47)48-34-33-43-31-29-42(30-32-43)27-21-22-35-49-50-38(3)4/h38-40,45-46H,5-37H2,1-4H3
InChIKeyVKEQSPUBOYDUJY-UHFFFAOYSA-N
MW746.27 g/mol
LogP9.58
Rot. Bonds36

About 2-[4-[4-(propan-2-yldisulfanyl)butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydodecyl)amino]butanoate

2-[4-[4-(propan-2-yldisulfanyl)butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydodecyl)amino]butanoate (PubChem CID 176948991) has the molecular formula C41H83N3O4S2 and a molecular weight of 746.27 g/mol. Its IUPAC name is 2-[4-[4-(propan-2-yldisulfanyl)butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydodecyl)amino]butanoate.

Molecular Properties

Compound Name2-[4-[4-(propan-2-yldisulfanyl)butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydodecyl)amino]butanoate
PubChem CID176948991
Molecular FormulaC41H83N3O4S2
Molecular Weight746.27 g/mol
Exact Mass745.58
IUPAC Name2-[4-[4-(propan-2-yldisulfanyl)butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydodecyl)amino]butanoate
SMILESCCCCCCCCCCC(O)CN(CCCC(=O)OCCN1CCN(CCCCSSC(C)C)CC1)CC(O)CCCCCCCCCC
InChIInChI=1S/C41H83N3O4S2/c1-5-7-9-11-13-15-17-19-24-39(45)36-44(37-40(46)25-20-18-16-14-12-10-8-6-2)28-23-26-41(47)48-34-33-43-31-29-42(30-32-43)27-21-22-35-49-50-38(3)4/h38-40,45-46H,5-37H2,1-4H3
InChIKeyVKEQSPUBOYDUJY-UHFFFAOYSA-N
XLogP9.58
TPSA76.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds36
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.27
LogP ≤ 59.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
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-[4-[2-[4-[bis(2-hydroxydecyl)amino]butanoylsulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 166078585
2-[4-[2-[3-[bis[(Z)-2-hydroxyoctadec-9-enyl]amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 163292505
2-[4-[2-[4-[bis(2-hydroxytetradecyl)amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(Z,2R)-2-hydroxyoctadec-9-enyl]amino]pentanoate
CID 174190943
2-[4-[2-[4-[bis[(2S,9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxytetradecyl)amino]butanoate
CID 174191595
pentan-3-yl 6-[3-[2-[4-[2-[4-[bis(2-hydroxytetradecyl)amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]propyl-(2-hydroxy-6-oxo-6-pentan-3-yloxyhexyl)amino]-5-hydroxyhexanoate
CID 175785045
butyl 9-[4-[2-[4-[2-[4-[bis[7-(2-ethylbutoxy)-2-hydroxy-7-oxoheptyl]amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]butyl-(9-butoxy-2-hydroxy-9-oxononyl)amino]-8-hydroxynonanoate
CID 166078478
2-[4-[2-[4-[bis[(Z)-2-hydroxyoctadec-9-enyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]pentanoate
CID 170650309
2-[4-[2-[4-[bis[(Z,2S)-2-hydroxyoctadec-9-enyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate
CID 174190877
2-[4-[2-[3-[bis(2-hydroxytetradecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate
CID 166078558
2-[4-[2-[3-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydodecyl)amino]butanoate
CID 166078295

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(propan-2-yldisulfanyl)butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydodecyl)amino]butanoate?
The IUPAC name of 2-[4-[4-(propan-2-yldisulfanyl)butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydodecyl)amino]butanoate (CID 176948991) is 2-[4-[4-(propan-2-yldisulfanyl)butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydodecyl)amino]butanoate.
What is the SMILES notation for 2-[4-[4-(propan-2-yldisulfanyl)butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydodecyl)amino]butanoate?
The canonical SMILES for 2-[4-[4-(propan-2-yldisulfanyl)butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydodecyl)amino]butanoate is CCCCCCCCCCC(O)CN(CCCC(=O)OCCN1CCN(CCCCSSC(C)C)CC1)CC(O)CCCCCCCCCC.
What is the InChIKey of 2-[4-[4-(propan-2-yldisulfanyl)butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydodecyl)amino]butanoate?
The InChIKey is VKEQSPUBOYDUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H83N3O4S2/c1-5-7-9-11-13-15-17-19-24-39(45)36-44(37-40(46)25-20-18-16-14-12-10-8-6-2)28-23-26-41(47)48-34-33-43-31-29-42(30-32-43)27-21-22-35-49-50-38(3)4/h38-40,45-46H,5-37H2,1-4H3.
What are the key properties of 2-[4-[4-(propan-2-yldisulfanyl)butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydodecyl)amino]butanoate?
2-[4-[4-(propan-2-yldisulfanyl)butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydodecyl)amino]butanoate has a molecular weight of 746.27 g/mol, XLogP of 9.58, 36 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(propan-2-yldisulfanyl)butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydodecyl)amino]butanoate is sourced from PubChem (CID 176948991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).