2-(tetradecyldisulfanyl)ethyl 3-[2-(1H-indol-3-yl)ethyl-[3-oxo-3-[2-(tetradecyldisulfanyl)ethoxy]propyl]amino]propanoate

C48H84N2O4S4 — CID 162478213

IUPAC2-(tetradecyldisulfanyl)ethyl 3-[2-(1H-indol-3-yl)ethyl-[3-oxo-3-[2-(tetradecyldisulfanyl)ethoxy]propyl]amino]propanoate
SMILESCCCCCCCCCCCCCCSSCCOC(=O)CCN(CCC(=O)OCCSSCCCCCCCCCCCCCC)CCc1c[nH]c2ccccc12
InChIInChI=1S/C48H84N2O4S4/c1-3-5-7-9-11-13-15-17-19-21-23-27-39-55-57-41-37-53-47(51)32-35-50(34-31-44-43-49-46-30-26-25-29-45(44)46)36-33-48(52)54-38-42-58-56-40-28-24-22-20-18-16-14-12-10-8-6-4-2/h25-26,29-30,43,49H,3-24,27-28,31-42H2,1-2H3
InChIKeyJIZVRYGRUVGLFZ-UHFFFAOYSA-N
MW881.48 g/mol
LogP15.04
Rot. Bonds43

About 2-(tetradecyldisulfanyl)ethyl 3-[2-(1H-indol-3-yl)ethyl-[3-oxo-3-[2-(tetradecyldisulfanyl)ethoxy]propyl]amino]propanoate

2-(tetradecyldisulfanyl)ethyl 3-[2-(1H-indol-3-yl)ethyl-[3-oxo-3-[2-(tetradecyldisulfanyl)ethoxy]propyl]amino]propanoate (PubChem CID 162478213) has the molecular formula C48H84N2O4S4 and a molecular weight of 881.48 g/mol. Its IUPAC name is 2-(tetradecyldisulfanyl)ethyl 3-[2-(1H-indol-3-yl)ethyl-[3-oxo-3-[2-(tetradecyldisulfanyl)ethoxy]propyl]amino]propanoate.

Molecular Properties

Compound Name2-(tetradecyldisulfanyl)ethyl 3-[2-(1H-indol-3-yl)ethyl-[3-oxo-3-[2-(tetradecyldisulfanyl)ethoxy]propyl]amino]propanoate
PubChem CID162478213
Molecular FormulaC48H84N2O4S4
Molecular Weight881.48 g/mol
Exact Mass880.53
IUPAC Name2-(tetradecyldisulfanyl)ethyl 3-[2-(1H-indol-3-yl)ethyl-[3-oxo-3-[2-(tetradecyldisulfanyl)ethoxy]propyl]amino]propanoate
SMILESCCCCCCCCCCCCCCSSCCOC(=O)CCN(CCC(=O)OCCSSCCCCCCCCCCCCCC)CCc1c[nH]c2ccccc12
InChIInChI=1S/C48H84N2O4S4/c1-3-5-7-9-11-13-15-17-19-21-23-27-39-55-57-41-37-53-47(51)32-35-50(34-31-44-43-49-46-30-26-25-29-45(44)46)36-33-48(52)54-38-42-58-56-40-28-24-22-20-18-16-14-12-10-8-6-4-2/h25-26,29-30,43,49H,3-24,27-28,31-42H2,1-2H3
InChIKeyJIZVRYGRUVGLFZ-UHFFFAOYSA-N
XLogP15.04
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds43
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.48
LogP ≤ 515.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(propyldisulfanyl)ethyl 3-[2-(1H-indol-3-yl)ethyl-[3-oxo-3-[2-(propyldisulfanyl)ethoxy]propyl]amino]propanoate
CID 167188839
2-(2,2,5,5-tetramethylhexyldisulfanyl)ethyl 3-[[3-[2-[(2,2-dimethyl-3-methylsulfanylpropyl)disulfanyl]ethoxy]-3-oxopropyl]-[2-(1H-indol-3-yl)ethyl]amino]propanoate
CID 170746305
pentyl 3-(1H-indol-3-yl)propanoate
CID 70811312
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
ethyl 4-(1H-indol-3-yl)butanoate;hydrochloride
CID 67834075
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
2-(1H-indol-3-yl)ethanamine;N-[2-(1H-indol-3-yl)ethyl]-N-propylpropan-1-amine
CID 155409418
1-(1H-indol-3-yl)hexan-3-one
CID 166814803
3-heptyl-1H-indole
CID 15360907
ethyl 10-(1H-indol-3-yl)-7-oxodecanoate
CID 58248748

Frequently Asked Questions

What is the IUPAC name of 2-(tetradecyldisulfanyl)ethyl 3-[2-(1H-indol-3-yl)ethyl-[3-oxo-3-[2-(tetradecyldisulfanyl)ethoxy]propyl]amino]propanoate?
The IUPAC name of 2-(tetradecyldisulfanyl)ethyl 3-[2-(1H-indol-3-yl)ethyl-[3-oxo-3-[2-(tetradecyldisulfanyl)ethoxy]propyl]amino]propanoate (CID 162478213) is 2-(tetradecyldisulfanyl)ethyl 3-[2-(1H-indol-3-yl)ethyl-[3-oxo-3-[2-(tetradecyldisulfanyl)ethoxy]propyl]amino]propanoate.
What is the SMILES notation for 2-(tetradecyldisulfanyl)ethyl 3-[2-(1H-indol-3-yl)ethyl-[3-oxo-3-[2-(tetradecyldisulfanyl)ethoxy]propyl]amino]propanoate?
The canonical SMILES for 2-(tetradecyldisulfanyl)ethyl 3-[2-(1H-indol-3-yl)ethyl-[3-oxo-3-[2-(tetradecyldisulfanyl)ethoxy]propyl]amino]propanoate is CCCCCCCCCCCCCCSSCCOC(=O)CCN(CCC(=O)OCCSSCCCCCCCCCCCCCC)CCc1c[nH]c2ccccc12.
What is the InChIKey of 2-(tetradecyldisulfanyl)ethyl 3-[2-(1H-indol-3-yl)ethyl-[3-oxo-3-[2-(tetradecyldisulfanyl)ethoxy]propyl]amino]propanoate?
The InChIKey is JIZVRYGRUVGLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H84N2O4S4/c1-3-5-7-9-11-13-15-17-19-21-23-27-39-55-57-41-37-53-47(51)32-35-50(34-31-44-43-49-46-30-26-25-29-45(44)46)36-33-48(52)54-38-42-58-56-40-28-24-22-20-18-16-14-12-10-8-6-4-2/h25-26,29-30,43,49H,3-24,27-28,31-42H2,1-2H3.
What are the key properties of 2-(tetradecyldisulfanyl)ethyl 3-[2-(1H-indol-3-yl)ethyl-[3-oxo-3-[2-(tetradecyldisulfanyl)ethoxy]propyl]amino]propanoate?
2-(tetradecyldisulfanyl)ethyl 3-[2-(1H-indol-3-yl)ethyl-[3-oxo-3-[2-(tetradecyldisulfanyl)ethoxy]propyl]amino]propanoate has a molecular weight of 881.48 g/mol, XLogP of 15.04, 43 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tetradecyldisulfanyl)ethyl 3-[2-(1H-indol-3-yl)ethyl-[3-oxo-3-[2-(tetradecyldisulfanyl)ethoxy]propyl]amino]propanoate is sourced from PubChem (CID 162478213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).