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

C65H128N4O10S2 — CID 175785045

IUPACpentan-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
SMILESCCCCCCCCCCCCC(O)CN(CCCC(=O)OCCN1CCN(CCSSCCCN(CC(O)CCCC(=O)OC(CC)CC)CC(O)CCCC(=O)OC(CC)CC)CC1)CC(O)CCCCCCCCCCCC
InChIInChI=1S/C65H128N4O10S2/c1-7-13-15-17-19-21-23-25-27-29-35-57(70)53-68(54-58(71)36-30-28-26-24-22-20-18-16-14-8-2)42-33-41-63(74)77-50-48-66-44-46-67(47-45-66)49-52-81-80-51-34-43-69(55-59(72)37-31-39-64(75)78-61(9-3)10-4)56-60(73)38-32-40-65(76)79-62(11-5)12-6/h57-62,70-73H,7-56H2,1-6H3
InChIKeyHGXXJVQDZJBOGN-UHFFFAOYSA-N
MW1189.89 g/mol
LogP13.17
Rot. Bonds59

About 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

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 (PubChem CID 175785045) has the molecular formula C65H128N4O10S2 and a molecular weight of 1189.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepentan-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
PubChem CID175785045
Molecular FormulaC65H128N4O10S2
Molecular Weight1189.89 g/mol
Exact Mass1188.91
IUPAC Namepentan-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
SMILESCCCCCCCCCCCCC(O)CN(CCCC(=O)OCCN1CCN(CCSSCCCN(CC(O)CCCC(=O)OC(CC)CC)CC(O)CCCC(=O)OC(CC)CC)CC1)CC(O)CCCCCCCCCCCC
InChIInChI=1S/C65H128N4O10S2/c1-7-13-15-17-19-21-23-25-27-29-35-57(70)53-68(54-58(71)36-30-28-26-24-22-20-18-16-14-8-2)42-33-41-63(74)77-50-48-66-44-46-67(47-45-66)49-52-81-80-51-34-43-69(55-59(72)37-31-39-64(75)78-61(9-3)10-4)56-60(73)38-32-40-65(76)79-62(11-5)12-6/h57-62,70-73H,7-56H2,1-6H3
InChIKeyHGXXJVQDZJBOGN-UHFFFAOYSA-N
XLogP13.17
TPSA172.78 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds59
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001189.89
LogP ≤ 513.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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'}

Analyze 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 with MolForge

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Related Compounds

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-ethylbutyl 9-[3-[2-[4-[2-[4-[bis(2-hydroxy-6-oxo-6-pentan-3-yloxyhexyl)amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]propyl-[9-(2-ethylbutoxy)-2-hydroxy-9-oxononyl]amino]-8-hydroxynonanoate
CID 170189688
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-hydroxydecyl)amino]butanoylsulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 166078585
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-[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
2-[4-[2-[3-[bis(2-hydroxydodecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate
CID 166078541
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[(2S,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydodecyl)amino]butanoate
CID 174190933
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[(2S,9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxytetradecyl)amino]butanoate
CID 174191595
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCC(O)CN(CCCC(=O)OCCN1CCN(CCSSCCCN(CC(O)CCCC(=O)OC(CC)CC)CC(O)CCCC(=O)OC(CC)CC)CC1)CC(O)CCCCCCCCCCCC.
What is the InChIKey of 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?
The InChIKey is HGXXJVQDZJBOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H128N4O10S2/c1-7-13-15-17-19-21-23-25-27-29-35-57(70)53-68(54-58(71)36-30-28-26-24-22-20-18-16-14-8-2)42-33-41-63(74)77-50-48-66-44-46-67(47-45-66)49-52-81-80-51-34-43-69(55-59(72)37-31-39-64(75)78-61(9-3)10-4)56-60(73)38-32-40-65(76)79-62(11-5)12-6/h57-62,70-73H,7-56H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 1189.89 g/mol, XLogP of 13.17, 59 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175785045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).