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

C64H126N4O10S2 — CID 176948986

IUPACpentan-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
SMILESCCCCCCCCCCC(O)CN(CCCC(=O)OCCN1CCN(CCCCSSCCCCN(CC(O)CCCC(=O)OC(CC)CC)CC(O)CCCC(=O)OC(CC)CC)CC1)CC(O)CCCCCCCCCC
InChIInChI=1S/C64H126N4O10S2/c1-7-13-15-17-19-21-23-25-34-56(69)52-68(53-57(70)35-26-24-22-20-18-16-14-8-2)43-33-40-62(73)76-49-48-66-46-44-65(45-47-66)41-27-29-50-79-80-51-30-28-42-67(54-58(71)36-31-38-63(74)77-60(9-3)10-4)55-59(72)37-32-39-64(75)78-61(11-5)12-6/h56-61,69-72H,7-55H2,1-6H3
InChIKeyYFTCGIWDHFDFIN-UHFFFAOYSA-N
MW1175.86 g/mol
LogP12.78
Rot. Bonds58

About 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

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 (PubChem CID 176948986) has the molecular formula C64H126N4O10S2 and a molecular weight of 1175.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepentan-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
PubChem CID176948986
Molecular FormulaC64H126N4O10S2
Molecular Weight1175.86 g/mol
Exact Mass1174.89
IUPAC Namepentan-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
SMILESCCCCCCCCCCC(O)CN(CCCC(=O)OCCN1CCN(CCCCSSCCCCN(CC(O)CCCC(=O)OC(CC)CC)CC(O)CCCC(=O)OC(CC)CC)CC1)CC(O)CCCCCCCCCC
InChIInChI=1S/C64H126N4O10S2/c1-7-13-15-17-19-21-23-25-34-56(69)52-68(53-57(70)35-26-24-22-20-18-16-14-8-2)43-33-40-62(73)76-49-48-66-46-44-65(45-47-66)41-27-29-50-79-80-51-30-28-42-67(54-58(71)36-31-38-63(74)77-60(9-3)10-4)55-59(72)37-32-39-64(75)78-61(11-5)12-6/h56-61,69-72H,7-55H2,1-6H3
InChIKeyYFTCGIWDHFDFIN-UHFFFAOYSA-N
XLogP12.78
TPSA172.78 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds58
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001175.86
LogP ≤ 512.78
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-[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 with MolForge

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Related Compounds

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
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-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-[4-(propan-2-yldisulfanyl)butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydodecyl)amino]butanoate
CID 176948991
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
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-[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[(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-[4-[bis(2-hydroxydecyl)amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]pentanoate
CID 174190986

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCC(O)CN(CCCC(=O)OCCN1CCN(CCCCSSCCCCN(CC(O)CCCC(=O)OC(CC)CC)CC(O)CCCC(=O)OC(CC)CC)CC1)CC(O)CCCCCCCCCC.
What is the InChIKey of 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?
The InChIKey is YFTCGIWDHFDFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H126N4O10S2/c1-7-13-15-17-19-21-23-25-34-56(69)52-68(53-57(70)35-26-24-22-20-18-16-14-8-2)43-33-40-62(73)76-49-48-66-46-44-65(45-47-66)41-27-29-50-79-80-51-30-28-42-67(54-58(71)36-31-38-63(74)77-60(9-3)10-4)55-59(72)37-32-39-64(75)78-61(11-5)12-6/h56-61,69-72H,7-55H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 1175.86 g/mol, XLogP of 12.78, 58 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176948986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).