2-(octyldisulfanyl)ethyl 3-[3-[2-hydroxyethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate

C44H86N2O7S6 — CID 169182869

IUPAC2-(octyldisulfanyl)ethyl 3-[3-[2-hydroxyethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
SMILESCCCCCCCCSSCCOC(=O)CCN(CCO)CCCN(CCC(=O)OCCSSCCCCCCCC)CCC(=O)OCCSSCCCCCCCC
InChIInChI=1S/C44H86N2O7S6/c1-4-7-10-13-16-19-36-54-57-39-33-51-42(48)23-28-45(29-24-43(49)52-34-40-58-55-37-20-17-14-11-8-5-2)26-22-27-46(31-32-47)30-25-44(50)53-35-41-59-56-38-21-18-15-12-9-6-3/h47H,4-41H2,1-3H3
InChIKeyQSXXMNLMXYASGA-UHFFFAOYSA-N
MW947.58 g/mol
LogP12.00
Rot. Bonds48

About 2-(octyldisulfanyl)ethyl 3-[3-[2-hydroxyethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate

2-(octyldisulfanyl)ethyl 3-[3-[2-hydroxyethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate (PubChem CID 169182869) has the molecular formula C44H86N2O7S6 and a molecular weight of 947.58 g/mol. Its IUPAC name is 2-(octyldisulfanyl)ethyl 3-[3-[2-hydroxyethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate.

Molecular Properties

Compound Name2-(octyldisulfanyl)ethyl 3-[3-[2-hydroxyethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
PubChem CID169182869
Molecular FormulaC44H86N2O7S6
Molecular Weight947.58 g/mol
Exact Mass946.48
IUPAC Name2-(octyldisulfanyl)ethyl 3-[3-[2-hydroxyethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
SMILESCCCCCCCCSSCCOC(=O)CCN(CCO)CCCN(CCC(=O)OCCSSCCCCCCCC)CCC(=O)OCCSSCCCCCCCC
InChIInChI=1S/C44H86N2O7S6/c1-4-7-10-13-16-19-36-54-57-39-33-51-42(48)23-28-45(29-24-43(49)52-34-40-58-55-37-20-17-14-11-8-5-2)26-22-27-46(31-32-47)30-25-44(50)53-35-41-59-56-38-21-18-15-12-9-6-3/h47H,4-41H2,1-3H3
InChIKeyQSXXMNLMXYASGA-UHFFFAOYSA-N
XLogP12.00
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds48
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.58
LogP ≤ 512.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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-[2-hydroxyethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate with MolForge

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Related Compounds

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-[2-[2-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 164608509
2-[2-[2-(didecylamino)acetyl]oxyethyldisulfanyl]ethyl 8-[dodecyl(2-hydroxyethyl)amino]octanoate
CID 171586205
2-(dioctadecylamino)ethyl 3-[2-[[3-[2-(dioctadecylamino)ethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]propanoate
CID 168851339
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
[(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-(decyltrisulfanyl)ethyl 3-[3-[[3-[2-(decyltrisulfanyl)ethoxy]-3-oxopropyl]-methylamino]propyl-methylamino]propanoate
CID 171808862
pentyl 4-[2-hydroxyethyl(nonyl)amino]butanoate
CID 129286302
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
8-[2-hydroxyethyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl 3-(hexyldisulfanyl)propanoate
CID 176758949
2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid
CID 165376598
tetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 73389645

Frequently Asked Questions

What is the IUPAC name of 2-(octyldisulfanyl)ethyl 3-[3-[2-hydroxyethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate?
The IUPAC name of 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) is 2-(octyldisulfanyl)ethyl 3-[3-[2-hydroxyethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate.
What is the SMILES notation for 2-(octyldisulfanyl)ethyl 3-[3-[2-hydroxyethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate?
The canonical SMILES for 2-(octyldisulfanyl)ethyl 3-[3-[2-hydroxyethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate is CCCCCCCCSSCCOC(=O)CCN(CCO)CCCN(CCC(=O)OCCSSCCCCCCCC)CCC(=O)OCCSSCCCCCCCC.
What is the InChIKey of 2-(octyldisulfanyl)ethyl 3-[3-[2-hydroxyethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate?
The InChIKey is QSXXMNLMXYASGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H86N2O7S6/c1-4-7-10-13-16-19-36-54-57-39-33-51-42(48)23-28-45(29-24-43(49)52-34-40-58-55-37-20-17-14-11-8-5-2)26-22-27-46(31-32-47)30-25-44(50)53-35-41-59-56-38-21-18-15-12-9-6-3/h47H,4-41H2,1-3H3.
What are the key properties of 2-(octyldisulfanyl)ethyl 3-[3-[2-hydroxyethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate?
2-(octyldisulfanyl)ethyl 3-[3-[2-hydroxyethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate has a molecular weight of 947.58 g/mol, XLogP of 12.00, 48 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octyldisulfanyl)ethyl 3-[3-[2-hydroxyethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate is sourced from PubChem (CID 169182869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).