S-[4-[bis(2-hydroxydodecyl)amino]butyl] 2-[5-[2-[4-[bis(2-hydroxydodecyl)amino]butylsulfanyl]-2-oxoethyl]-6-oxopiperazin-2-yl]ethanethioate

C64H126N4O7S2 — CID 156683815

IUPACS-[4-[bis(2-hydroxydodecyl)amino]butyl] 2-[5-[2-[4-[bis(2-hydroxydodecyl)amino]butylsulfanyl]-2-oxoethyl]-6-oxopiperazin-2-yl]ethanethioate
SMILESCCCCCCCCCCC(O)CN(CCCCSC(=O)CC1CNC(CC(=O)SCCCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)C(=O)N1)CC(O)CCCCCCCCCC
InChIInChI=1S/C64H126N4O7S2/c1-5-9-13-17-21-25-29-33-41-57(69)52-67(53-58(70)42-34-30-26-22-18-14-10-6-2)45-37-39-47-76-62(73)49-56-51-65-61(64(75)66-56)50-63(74)77-48-40-38-46-68(54-59(71)43-35-31-27-23-19-15-11-7-3)55-60(72)44-36-32-28-24-20-16-12-8-4/h56-61,65,69-72H,5-55H2,1-4H3,(H,66,75)
InChIKeyWYESMTUOSDEFAU-UHFFFAOYSA-N
MW1127.87 g/mol
LogP14.47
Rot. Bonds58

About S-[4-[bis(2-hydroxydodecyl)amino]butyl] 2-[5-[2-[4-[bis(2-hydroxydodecyl)amino]butylsulfanyl]-2-oxoethyl]-6-oxopiperazin-2-yl]ethanethioate

S-[4-[bis(2-hydroxydodecyl)amino]butyl] 2-[5-[2-[4-[bis(2-hydroxydodecyl)amino]butylsulfanyl]-2-oxoethyl]-6-oxopiperazin-2-yl]ethanethioate (PubChem CID 156683815) has the molecular formula C64H126N4O7S2 and a molecular weight of 1127.87 g/mol. Its IUPAC name is S-[4-[bis(2-hydroxydodecyl)amino]butyl] 2-[5-[2-[4-[bis(2-hydroxydodecyl)amino]butylsulfanyl]-2-oxoethyl]-6-oxopiperazin-2-yl]ethanethioate.

Molecular Properties

Compound NameS-[4-[bis(2-hydroxydodecyl)amino]butyl] 2-[5-[2-[4-[bis(2-hydroxydodecyl)amino]butylsulfanyl]-2-oxoethyl]-6-oxopiperazin-2-yl]ethanethioate
PubChem CID156683815
Molecular FormulaC64H126N4O7S2
Molecular Weight1127.87 g/mol
Exact Mass1126.91
IUPAC NameS-[4-[bis(2-hydroxydodecyl)amino]butyl] 2-[5-[2-[4-[bis(2-hydroxydodecyl)amino]butylsulfanyl]-2-oxoethyl]-6-oxopiperazin-2-yl]ethanethioate
SMILESCCCCCCCCCCC(O)CN(CCCCSC(=O)CC1CNC(CC(=O)SCCCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)C(=O)N1)CC(O)CCCCCCCCCC
InChIInChI=1S/C64H126N4O7S2/c1-5-9-13-17-21-25-29-33-41-57(69)52-67(53-58(70)42-34-30-26-22-18-14-10-6-2)45-37-39-47-76-62(73)49-56-51-65-61(64(75)66-56)50-63(74)77-48-40-38-46-68(54-59(71)43-35-31-27-23-19-15-11-7-3)55-60(72)44-36-32-28-24-20-16-12-8-4/h56-61,65,69-72H,5-55H2,1-4H3,(H,66,75)
InChIKeyWYESMTUOSDEFAU-UHFFFAOYSA-N
XLogP14.47
TPSA162.67 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds58
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001127.87
LogP ≤ 514.47
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'}

Analyze S-[4-[bis(2-hydroxydodecyl)amino]butyl] 2-[5-[2-[4-[bis(2-hydroxydodecyl)amino]butylsulfanyl]-2-oxoethyl]-6-oxopiperazin-2-yl]ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
3,6-bis[[2-[bis(2-hydroxyhexadecyl)amino]ethyldisulfanyl]methyl]piperazine-2,5-dione
CID 167380850
(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
9-S-[4-[bis(2-hydroxydodecyl)amino]butyl] 1-S-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl] nonanebis(thioate)
CID 163747230
2-[5-[2-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]ethyl]-3,6-dioxopiperazin-2-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 153315865
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
bis[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]methanone
CID 164846891
3,6-bis[2-[2-[bis(2-hydroxyoctyl)amino]ethoxy]ethyl]piperazine-2,5-dione
CID 167380831
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
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

Frequently Asked Questions

What is the IUPAC name of S-[4-[bis(2-hydroxydodecyl)amino]butyl] 2-[5-[2-[4-[bis(2-hydroxydodecyl)amino]butylsulfanyl]-2-oxoethyl]-6-oxopiperazin-2-yl]ethanethioate?
The IUPAC name of 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) is S-[4-[bis(2-hydroxydodecyl)amino]butyl] 2-[5-[2-[4-[bis(2-hydroxydodecyl)amino]butylsulfanyl]-2-oxoethyl]-6-oxopiperazin-2-yl]ethanethioate.
What is the SMILES notation for S-[4-[bis(2-hydroxydodecyl)amino]butyl] 2-[5-[2-[4-[bis(2-hydroxydodecyl)amino]butylsulfanyl]-2-oxoethyl]-6-oxopiperazin-2-yl]ethanethioate?
The canonical SMILES for S-[4-[bis(2-hydroxydodecyl)amino]butyl] 2-[5-[2-[4-[bis(2-hydroxydodecyl)amino]butylsulfanyl]-2-oxoethyl]-6-oxopiperazin-2-yl]ethanethioate is CCCCCCCCCCC(O)CN(CCCCSC(=O)CC1CNC(CC(=O)SCCCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)C(=O)N1)CC(O)CCCCCCCCCC.
What is the InChIKey of S-[4-[bis(2-hydroxydodecyl)amino]butyl] 2-[5-[2-[4-[bis(2-hydroxydodecyl)amino]butylsulfanyl]-2-oxoethyl]-6-oxopiperazin-2-yl]ethanethioate?
The InChIKey is WYESMTUOSDEFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H126N4O7S2/c1-5-9-13-17-21-25-29-33-41-57(69)52-67(53-58(70)42-34-30-26-22-18-14-10-6-2)45-37-39-47-76-62(73)49-56-51-65-61(64(75)66-56)50-63(74)77-48-40-38-46-68(54-59(71)43-35-31-27-23-19-15-11-7-3)55-60(72)44-36-32-28-24-20-16-12-8-4/h56-61,65,69-72H,5-55H2,1-4H3,(H,66,75).
What are the key properties of S-[4-[bis(2-hydroxydodecyl)amino]butyl] 2-[5-[2-[4-[bis(2-hydroxydodecyl)amino]butylsulfanyl]-2-oxoethyl]-6-oxopiperazin-2-yl]ethanethioate?
S-[4-[bis(2-hydroxydodecyl)amino]butyl] 2-[5-[2-[4-[bis(2-hydroxydodecyl)amino]butylsulfanyl]-2-oxoethyl]-6-oxopiperazin-2-yl]ethanethioate has a molecular weight of 1127.87 g/mol, XLogP of 14.47, 58 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[bis(2-hydroxydodecyl)amino]butyl] 2-[5-[2-[4-[bis(2-hydroxydodecyl)amino]butylsulfanyl]-2-oxoethyl]-6-oxopiperazin-2-yl]ethanethioate is sourced from PubChem (CID 156683815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).