2-(octyldisulfanyl)ethyl 3-[[3-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]-2-hydroxypropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate

C55H106N2O9S8 — CID 169182870

IUPAC2-(octyldisulfanyl)ethyl 3-[[3-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]-2-hydroxypropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
SMILESCCCCCCCCSSCCOC(=O)CCN(CCC(=O)OCCSSCCCCCCCC)CC(O)CN(CCC(=O)OCCSSCCCCCCCC)CCC(=O)OCCSSCCCCCCCC
InChIInChI=1S/C55H106N2O9S8/c1-5-9-13-17-21-25-41-67-71-45-37-63-52(59)29-33-56(34-30-53(60)64-38-46-72-68-42-26-22-18-14-10-6-2)49-51(58)50-57(35-31-54(61)65-39-47-73-69-43-27-23-19-15-11-7-3)36-32-55(62)66-40-48-74-70-44-28-24-20-16-12-8-4/h51,58H,5-50H2,1-4H3
InChIKeyFSNDXYZKKHSEAC-UHFFFAOYSA-N
MW1195.99 g/mol
LogP15.65
Rot. Bonds60

About 2-(octyldisulfanyl)ethyl 3-[[3-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]-2-hydroxypropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate

2-(octyldisulfanyl)ethyl 3-[[3-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]-2-hydroxypropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate (PubChem CID 169182870) has the molecular formula C55H106N2O9S8 and a molecular weight of 1195.99 g/mol. Its IUPAC name is 2-(octyldisulfanyl)ethyl 3-[[3-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]-2-hydroxypropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate.

Molecular Properties

Compound Name2-(octyldisulfanyl)ethyl 3-[[3-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]-2-hydroxypropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
PubChem CID169182870
Molecular FormulaC55H106N2O9S8
Molecular Weight1195.99 g/mol
Exact Mass1194.57
IUPAC Name2-(octyldisulfanyl)ethyl 3-[[3-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]-2-hydroxypropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
SMILESCCCCCCCCSSCCOC(=O)CCN(CCC(=O)OCCSSCCCCCCCC)CC(O)CN(CCC(=O)OCCSSCCCCCCCC)CCC(=O)OCCSSCCCCCCCC
InChIInChI=1S/C55H106N2O9S8/c1-5-9-13-17-21-25-41-67-71-45-37-63-52(59)29-33-56(34-30-53(60)64-38-46-72-68-42-26-22-18-14-10-6-2)49-51(58)50-57(35-31-54(61)65-39-47-73-69-43-27-23-19-15-11-7-3)36-32-55(62)66-40-48-74-70-44-28-24-20-16-12-8-4/h51,58H,5-50H2,1-4H3
InChIKeyFSNDXYZKKHSEAC-UHFFFAOYSA-N
XLogP15.65
TPSA131.91 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds60
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001195.99
LogP ≤ 515.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

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 2-(octyldisulfanyl)ethyl 3-[[3-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]-2-hydroxypropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate with MolForge

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Related Compounds

2-(octyldisulfanyl)ethyl 3-[2-[2-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 164608509
2-(octyldisulfanyl)ethyl 3-[3-[3-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-(3-hydroxypropyl)amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 174253102
2-(octyldisulfanyl)ethyl 3-[3-[2-hydroxyethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 169182869
2-(decyltrisulfanyl)ethyl 3-[3-[[3-[2-(decyltrisulfanyl)ethoxy]-3-oxopropyl]-methylamino]propyl-methylamino]propanoate
CID 171808862
2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid;2-[bis(carboxymethyl)amino]-6-[bis(2-hydroxyhexadecyl)amino]hexanoic acid;2-[bis(carboxymethyl)amino]-6-[bis[3-oxo-3-(2-tetradecoxyethoxy)propyl]amino]hexanoic acid
CID 167569619
2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid
CID 165376598
2-(octyldisulfanyl)ethyl 4,4-dimethylpentanoate
CID 164784476
[(Z)-oct-5-enyl] 3-[3-[methyl-[3-[[3-[(Z)-oct-5-enoxy]-3-oxopropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 176792145
2-(tetradecyldisulfanyl)ethyl 3-[[(2R)-4-[3-(dimethylamino)propanoyloxy]-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoate
CID 178064313
pentadecyl 4-[[2-hydroxy-3-[pentadecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate
CID 146409419
2-[3-[2-[bis[2-[bis[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl]amino]ethyl-[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-hexylsulfanyl-2-methylpropanoate
CID 169068855
2-[bis[2-(3-dodecylsulfanylpropanoyloxy)ethyl]amino]ethyl 3-dodecylsulfanylpropanoate
CID 58939640

Frequently Asked Questions

What is the IUPAC name of 2-(octyldisulfanyl)ethyl 3-[[3-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]-2-hydroxypropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate?
The IUPAC name of 2-(octyldisulfanyl)ethyl 3-[[3-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]-2-hydroxypropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate (CID 169182870) is 2-(octyldisulfanyl)ethyl 3-[[3-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]-2-hydroxypropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate.
What is the SMILES notation for 2-(octyldisulfanyl)ethyl 3-[[3-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]-2-hydroxypropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate?
The canonical SMILES for 2-(octyldisulfanyl)ethyl 3-[[3-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]-2-hydroxypropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate is CCCCCCCCSSCCOC(=O)CCN(CCC(=O)OCCSSCCCCCCCC)CC(O)CN(CCC(=O)OCCSSCCCCCCCC)CCC(=O)OCCSSCCCCCCCC.
What is the InChIKey of 2-(octyldisulfanyl)ethyl 3-[[3-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]-2-hydroxypropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate?
The InChIKey is FSNDXYZKKHSEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H106N2O9S8/c1-5-9-13-17-21-25-41-67-71-45-37-63-52(59)29-33-56(34-30-53(60)64-38-46-72-68-42-26-22-18-14-10-6-2)49-51(58)50-57(35-31-54(61)65-39-47-73-69-43-27-23-19-15-11-7-3)36-32-55(62)66-40-48-74-70-44-28-24-20-16-12-8-4/h51,58H,5-50H2,1-4H3.
What are the key properties of 2-(octyldisulfanyl)ethyl 3-[[3-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]-2-hydroxypropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate?
2-(octyldisulfanyl)ethyl 3-[[3-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]-2-hydroxypropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate has a molecular weight of 1195.99 g/mol, XLogP of 15.65, 60 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octyldisulfanyl)ethyl 3-[[3-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]-2-hydroxypropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate is sourced from PubChem (CID 169182870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).