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

C26H40N2O4S4 — CID 167188839

IUPAC2-(propyldisulfanyl)ethyl 3-[2-(1H-indol-3-yl)ethyl-[3-oxo-3-[2-(propyldisulfanyl)ethoxy]propyl]amino]propanoate
SMILESCCCSSCCOC(=O)CCN(CCC(=O)OCCSSCCC)CCc1c[nH]c2ccccc12
InChIInChI=1S/C26H40N2O4S4/c1-3-17-33-35-19-15-31-25(29)10-13-28(14-11-26(30)32-16-20-36-34-18-4-2)12-9-22-21-27-24-8-6-5-7-23(22)24/h5-8,21,27H,3-4,9-20H2,1-2H3
InChIKeyBKOKMUKMQMCZSH-UHFFFAOYSA-N
MW572.88 g/mol
LogP6.46
Rot. Bonds21

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

2-(propyldisulfanyl)ethyl 3-[2-(1H-indol-3-yl)ethyl-[3-oxo-3-[2-(propyldisulfanyl)ethoxy]propyl]amino]propanoate (PubChem CID 167188839) has the molecular formula C26H40N2O4S4 and a molecular weight of 572.88 g/mol. Its IUPAC name is 2-(propyldisulfanyl)ethyl 3-[2-(1H-indol-3-yl)ethyl-[3-oxo-3-[2-(propyldisulfanyl)ethoxy]propyl]amino]propanoate.

Molecular Properties

Compound Name2-(propyldisulfanyl)ethyl 3-[2-(1H-indol-3-yl)ethyl-[3-oxo-3-[2-(propyldisulfanyl)ethoxy]propyl]amino]propanoate
PubChem CID167188839
Molecular FormulaC26H40N2O4S4
Molecular Weight572.88 g/mol
Exact Mass572.19
IUPAC Name2-(propyldisulfanyl)ethyl 3-[2-(1H-indol-3-yl)ethyl-[3-oxo-3-[2-(propyldisulfanyl)ethoxy]propyl]amino]propanoate
SMILESCCCSSCCOC(=O)CCN(CCC(=O)OCCSSCCC)CCc1c[nH]c2ccccc12
InChIInChI=1S/C26H40N2O4S4/c1-3-17-33-35-19-15-31-25(29)10-13-28(14-11-26(30)32-16-20-36-34-18-4-2)12-9-22-21-27-24-8-6-5-7-23(22)24/h5-8,21,27H,3-4,9-20H2,1-2H3
InChIKeyBKOKMUKMQMCZSH-UHFFFAOYSA-N
XLogP6.46
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.88
LogP ≤ 56.46
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-(tetradecyldisulfanyl)ethyl 3-[2-(1H-indol-3-yl)ethyl-[3-oxo-3-[2-(tetradecyldisulfanyl)ethoxy]propyl]amino]propanoate
CID 162478213
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-(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
ethyl 4-(1H-indol-3-yl)butanoate;hydrochloride
CID 67834075
N-[2-(1H-indol-3-yl)ethyl]acetohydrazide
CID 141443100
N-[2-(1H-indol-3-yl)ethyl]-3-methyl-N-propylbutan-1-amine
CID 53494545
ethyl 10-(1H-indol-3-yl)-7-oxodecanoate
CID 58248748
2-(2,6-dichlorophenoxy)ethyl 3-(1H-indol-3-yl)propanoate
CID 2472474
1,1-dideuterio-N-(1,1-dideuterioethyl)-N-[2-(1H-indol-3-yl)ethyl]propan-1-amine
CID 162773405
[2-(1H-indol-3-yl)acetyl] butanoate
CID 175230662

Frequently Asked Questions

What is the IUPAC name of 2-(propyldisulfanyl)ethyl 3-[2-(1H-indol-3-yl)ethyl-[3-oxo-3-[2-(propyldisulfanyl)ethoxy]propyl]amino]propanoate?
The IUPAC name of 2-(propyldisulfanyl)ethyl 3-[2-(1H-indol-3-yl)ethyl-[3-oxo-3-[2-(propyldisulfanyl)ethoxy]propyl]amino]propanoate (CID 167188839) is 2-(propyldisulfanyl)ethyl 3-[2-(1H-indol-3-yl)ethyl-[3-oxo-3-[2-(propyldisulfanyl)ethoxy]propyl]amino]propanoate.
What is the SMILES notation for 2-(propyldisulfanyl)ethyl 3-[2-(1H-indol-3-yl)ethyl-[3-oxo-3-[2-(propyldisulfanyl)ethoxy]propyl]amino]propanoate?
The canonical SMILES for 2-(propyldisulfanyl)ethyl 3-[2-(1H-indol-3-yl)ethyl-[3-oxo-3-[2-(propyldisulfanyl)ethoxy]propyl]amino]propanoate is CCCSSCCOC(=O)CCN(CCC(=O)OCCSSCCC)CCc1c[nH]c2ccccc12.
What is the InChIKey of 2-(propyldisulfanyl)ethyl 3-[2-(1H-indol-3-yl)ethyl-[3-oxo-3-[2-(propyldisulfanyl)ethoxy]propyl]amino]propanoate?
The InChIKey is BKOKMUKMQMCZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O4S4/c1-3-17-33-35-19-15-31-25(29)10-13-28(14-11-26(30)32-16-20-36-34-18-4-2)12-9-22-21-27-24-8-6-5-7-23(22)24/h5-8,21,27H,3-4,9-20H2,1-2H3.
What are the key properties of 2-(propyldisulfanyl)ethyl 3-[2-(1H-indol-3-yl)ethyl-[3-oxo-3-[2-(propyldisulfanyl)ethoxy]propyl]amino]propanoate?
2-(propyldisulfanyl)ethyl 3-[2-(1H-indol-3-yl)ethyl-[3-oxo-3-[2-(propyldisulfanyl)ethoxy]propyl]amino]propanoate has a molecular weight of 572.88 g/mol, XLogP of 6.46, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propyldisulfanyl)ethyl 3-[2-(1H-indol-3-yl)ethyl-[3-oxo-3-[2-(propyldisulfanyl)ethoxy]propyl]amino]propanoate is sourced from PubChem (CID 167188839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).