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

C36H60N2O4S5 — CID 170746305

IUPAC2-(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
SMILESCSCC(C)(C)CSSCCOC(=O)CCN(CCC(=O)OCCSSCC(C)(C)CCC(C)(C)C)CCc1c[nH]c2ccccc12
InChIInChI=1S/C36H60N2O4S5/c1-34(2,3)16-17-35(4,5)27-46-44-23-21-41-32(39)14-19-38(18-13-29-25-37-31-12-10-9-11-30(29)31)20-15-33(40)42-22-24-45-47-28-36(6,7)26-43-8/h9-12,25,37H,13-24,26-28H2,1-8H3
InChIKeyVQHUMDXQGGWCGU-UHFFFAOYSA-N
MW745.22 g/mol
LogP9.88
Rot. Bonds25

About 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

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 (PubChem CID 170746305) has the molecular formula C36H60N2O4S5 and a molecular weight of 745.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID170746305
Molecular FormulaC36H60N2O4S5
Molecular Weight745.22 g/mol
Exact Mass744.32
IUPAC Name2-(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
SMILESCSCC(C)(C)CSSCCOC(=O)CCN(CCC(=O)OCCSSCC(C)(C)CCC(C)(C)C)CCc1c[nH]c2ccccc12
InChIInChI=1S/C36H60N2O4S5/c1-34(2,3)16-17-35(4,5)27-46-44-23-21-41-32(39)14-19-38(18-13-29-25-37-31-12-10-9-11-30(29)31)20-15-33(40)42-22-24-45-47-28-36(6,7)26-43-8/h9-12,25,37H,13-24,26-28H2,1-8H3
InChIKeyVQHUMDXQGGWCGU-UHFFFAOYSA-N
XLogP9.88
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.22
LogP ≤ 59.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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2-(tetradecyldisulfanyl)ethyl 3-[2-(1H-indol-3-yl)ethyl-[3-oxo-3-[2-(tetradecyldisulfanyl)ethoxy]propyl]amino]propanoate
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ethyl 4-(1H-indol-3-yl)butanoate;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSCC(C)(C)CSSCCOC(=O)CCN(CCC(=O)OCCSSCC(C)(C)CCC(C)(C)C)CCc1c[nH]c2ccccc12.
What is the InChIKey of 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?
The InChIKey is VQHUMDXQGGWCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60N2O4S5/c1-34(2,3)16-17-35(4,5)27-46-44-23-21-41-32(39)14-19-38(18-13-29-25-37-31-12-10-9-11-30(29)31)20-15-33(40)42-22-24-45-47-28-36(6,7)26-43-8/h9-12,25,37H,13-24,26-28H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 745.22 g/mol, XLogP of 9.88, 25 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170746305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).