S-[4-[bis(2-hydroxyoctadecyl)amino]butyl] 3-[5-[3-[4-[bis(2-hydroxyoctadecyl)amino]butylsulfanyl]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanethioate

C90H176N4O8S2 — CID 167380911

IUPACS-[4-[bis(2-hydroxyoctadecyl)amino]butyl] 3-[5-[3-[4-[bis(2-hydroxyoctadecyl)amino]butylsulfanyl]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanethioate
SMILESCCCCCCCCCCCCCCCCC(O)CN(CCCCSC(=O)CCC1NC(=O)C(CCC(=O)SCCCCN(CC(O)CCCCCCCCCCCCCCCC)CC(O)CCCCCCCCCCCCCCCC)NC1=O)CC(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C90H176N4O8S2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-65-81(95)77-93(78-82(96)66-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)73-61-63-75-103-87(99)71-69-85-89(101)92-86(90(102)91-85)70-72-88(100)104-76-64-62-74-94(79-83(97)67-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)80-84(98)68-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h81-86,95-98H,5-80H2,1-4H3,(H,91,102)(H,92,101)
InChIKeyFYYBLPSFBIKMNR-UHFFFAOYSA-N
MW1506.55 g/mol
LogP24.14
Rot. Bonds84

About S-[4-[bis(2-hydroxyoctadecyl)amino]butyl] 3-[5-[3-[4-[bis(2-hydroxyoctadecyl)amino]butylsulfanyl]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanethioate

S-[4-[bis(2-hydroxyoctadecyl)amino]butyl] 3-[5-[3-[4-[bis(2-hydroxyoctadecyl)amino]butylsulfanyl]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanethioate (PubChem CID 167380911) has the molecular formula C90H176N4O8S2 and a molecular weight of 1506.55 g/mol. Its IUPAC name is S-[4-[bis(2-hydroxyoctadecyl)amino]butyl] 3-[5-[3-[4-[bis(2-hydroxyoctadecyl)amino]butylsulfanyl]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanethioate.

Molecular Properties

Compound NameS-[4-[bis(2-hydroxyoctadecyl)amino]butyl] 3-[5-[3-[4-[bis(2-hydroxyoctadecyl)amino]butylsulfanyl]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanethioate
PubChem CID167380911
Molecular FormulaC90H176N4O8S2
Molecular Weight1506.55 g/mol
Exact Mass1505.29
IUPAC NameS-[4-[bis(2-hydroxyoctadecyl)amino]butyl] 3-[5-[3-[4-[bis(2-hydroxyoctadecyl)amino]butylsulfanyl]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanethioate
SMILESCCCCCCCCCCCCCCCCC(O)CN(CCCCSC(=O)CCC1NC(=O)C(CCC(=O)SCCCCN(CC(O)CCCCCCCCCCCCCCCC)CC(O)CCCCCCCCCCCCCCCC)NC1=O)CC(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C90H176N4O8S2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-65-81(95)77-93(78-82(96)66-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)73-61-63-75-103-87(99)71-69-85-89(101)92-86(90(102)91-85)70-72-88(100)104-76-64-62-74-94(79-83(97)67-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)80-84(98)68-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h81-86,95-98H,5-80H2,1-4H3,(H,91,102)(H,92,101)
InChIKeyFYYBLPSFBIKMNR-UHFFFAOYSA-N
XLogP24.14
TPSA179.74 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds84
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001506.55
LogP ≤ 524.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]propyl] 4-[bis(2-hydroxydodecyl)amino]butanethioate
CID 164829135
(3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2S)-2-hydroxydodecyl]-[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione
CID 118603390
(3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2R)-2-hydroxydodecyl]-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione
CID 118603384
2-[5-[2-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]ethyl]-3,6-dioxopiperazin-2-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 153315865
S-[4-[bis(2-hydroxydodecyl)amino]butyl] 2-[5-[2-[4-[bis(2-hydroxydodecyl)amino]butylsulfanyl]-2-oxoethyl]-6-oxopiperazin-2-yl]ethanethioate
CID 156683815
3,6-bis[2-[2-[bis(2-hydroxyoctyl)amino]ethoxy]ethyl]piperazine-2,5-dione
CID 167380831
9-S-[4-[bis(2-hydroxydodecyl)amino]butyl] 1-S-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl] nonanebis(thioate)
CID 163747230
3,6-bis[[2-[bis(2-hydroxyhexadecyl)amino]ethyldisulfanyl]methyl]piperazine-2,5-dione
CID 167380850
S-[2-[4-[2-[5-[bis(2-hydroxydecyl)amino]pentanoylsulfanyl]ethyl]piperazin-1-yl]ethyl] 5-[bis(2-hydroxydecyl)amino]pentanethioate
CID 166078411
3,6-bis[4-[bis(2-hydroxyundecyl)amino]butyl]-1-(2-hydroxyundecyl)piperazine-2,5-dione;3,6-bis[4-[bis(2-hydroxyundecyl)amino]butyl]piperazine-2,5-dione
CID 161002403
S-[2-[4-[2-[4-[bis(2-hydroxyoctadecyl)amino]butanoylsulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl] 4-[bis(2-hydroxyoctadecyl)amino]butanethioate
CID 163227491
2-ethylhexyl 7-[4-[5-[4-[bis[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]-6-hydroxyheptanoate
CID 171080433

Frequently Asked Questions

What is the IUPAC name of S-[4-[bis(2-hydroxyoctadecyl)amino]butyl] 3-[5-[3-[4-[bis(2-hydroxyoctadecyl)amino]butylsulfanyl]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanethioate?
The IUPAC name of S-[4-[bis(2-hydroxyoctadecyl)amino]butyl] 3-[5-[3-[4-[bis(2-hydroxyoctadecyl)amino]butylsulfanyl]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanethioate (CID 167380911) is S-[4-[bis(2-hydroxyoctadecyl)amino]butyl] 3-[5-[3-[4-[bis(2-hydroxyoctadecyl)amino]butylsulfanyl]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanethioate.
What is the SMILES notation for S-[4-[bis(2-hydroxyoctadecyl)amino]butyl] 3-[5-[3-[4-[bis(2-hydroxyoctadecyl)amino]butylsulfanyl]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanethioate?
The canonical SMILES for S-[4-[bis(2-hydroxyoctadecyl)amino]butyl] 3-[5-[3-[4-[bis(2-hydroxyoctadecyl)amino]butylsulfanyl]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanethioate is CCCCCCCCCCCCCCCCC(O)CN(CCCCSC(=O)CCC1NC(=O)C(CCC(=O)SCCCCN(CC(O)CCCCCCCCCCCCCCCC)CC(O)CCCCCCCCCCCCCCCC)NC1=O)CC(O)CCCCCCCCCCCCCCCC.
What is the InChIKey of S-[4-[bis(2-hydroxyoctadecyl)amino]butyl] 3-[5-[3-[4-[bis(2-hydroxyoctadecyl)amino]butylsulfanyl]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanethioate?
The InChIKey is FYYBLPSFBIKMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H176N4O8S2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-65-81(95)77-93(78-82(96)66-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)73-61-63-75-103-87(99)71-69-85-89(101)92-86(90(102)91-85)70-72-88(100)104-76-64-62-74-94(79-83(97)67-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)80-84(98)68-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h81-86,95-98H,5-80H2,1-4H3,(H,91,102)(H,92,101).
What are the key properties of S-[4-[bis(2-hydroxyoctadecyl)amino]butyl] 3-[5-[3-[4-[bis(2-hydroxyoctadecyl)amino]butylsulfanyl]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanethioate?
S-[4-[bis(2-hydroxyoctadecyl)amino]butyl] 3-[5-[3-[4-[bis(2-hydroxyoctadecyl)amino]butylsulfanyl]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanethioate has a molecular weight of 1506.55 g/mol, XLogP of 24.14, 84 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[bis(2-hydroxyoctadecyl)amino]butyl] 3-[5-[3-[4-[bis(2-hydroxyoctadecyl)amino]butylsulfanyl]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanethioate is sourced from PubChem (CID 167380911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).