2-[2-(3-ethyl-3-methyl-2-oxopentoxy)ethoxy]-N-[2-[2-[2-(3-methylpentan-3-ylamino)ethylsulfanyl]cyclobutyl]sulfanylethyl]acetamide

C26H50N2O4S2 — CID 149268312

IUPAC2-[2-(3-ethyl-3-methyl-2-oxopentoxy)ethoxy]-N-[2-[2-[2-(3-methylpentan-3-ylamino)ethylsulfanyl]cyclobutyl]sulfanylethyl]acetamide
SMILESCCC(C)(CC)NCCSC1CCC1SCCNC(=O)COCCOCC(=O)C(C)(CC)CC
InChIInChI=1S/C26H50N2O4S2/c1-7-25(5,8-2)23(29)19-31-15-16-32-20-24(30)27-13-17-33-21-11-12-22(21)34-18-14-28-26(6,9-3)10-4/h21-22,28H,7-20H2,1-6H3,(H,27,30)
InChIKeyXQOOPRGCZMYQQB-UHFFFAOYSA-N
MW518.83 g/mol
LogP4.70
Rot. Bonds21

About 2-[2-(3-ethyl-3-methyl-2-oxopentoxy)ethoxy]-N-[2-[2-[2-(3-methylpentan-3-ylamino)ethylsulfanyl]cyclobutyl]sulfanylethyl]acetamide

2-[2-(3-ethyl-3-methyl-2-oxopentoxy)ethoxy]-N-[2-[2-[2-(3-methylpentan-3-ylamino)ethylsulfanyl]cyclobutyl]sulfanylethyl]acetamide (PubChem CID 149268312) has the molecular formula C26H50N2O4S2 and a molecular weight of 518.83 g/mol. Its IUPAC name is 2-[2-(3-ethyl-3-methyl-2-oxopentoxy)ethoxy]-N-[2-[2-[2-(3-methylpentan-3-ylamino)ethylsulfanyl]cyclobutyl]sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-[2-(3-ethyl-3-methyl-2-oxopentoxy)ethoxy]-N-[2-[2-[2-(3-methylpentan-3-ylamino)ethylsulfanyl]cyclobutyl]sulfanylethyl]acetamide
PubChem CID149268312
Molecular FormulaC26H50N2O4S2
Molecular Weight518.83 g/mol
Exact Mass518.32
IUPAC Name2-[2-(3-ethyl-3-methyl-2-oxopentoxy)ethoxy]-N-[2-[2-[2-(3-methylpentan-3-ylamino)ethylsulfanyl]cyclobutyl]sulfanylethyl]acetamide
SMILESCCC(C)(CC)NCCSC1CCC1SCCNC(=O)COCCOCC(=O)C(C)(CC)CC
InChIInChI=1S/C26H50N2O4S2/c1-7-25(5,8-2)23(29)19-31-15-16-32-20-24(30)27-13-17-33-21-11-12-22(21)34-18-14-28-26(6,9-3)10-4/h21-22,28H,7-20H2,1-6H3,(H,27,30)
InChIKeyXQOOPRGCZMYQQB-UHFFFAOYSA-N
XLogP4.70
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.83
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-ethyl-3-methyl-2-oxopentoxy)ethoxy]-N-[2-[2-[2-(3-methylpentan-3-ylamino)ethylsulfanyl]cyclobutyl]sulfanylethyl]acetamide?
The IUPAC name of 2-[2-(3-ethyl-3-methyl-2-oxopentoxy)ethoxy]-N-[2-[2-[2-(3-methylpentan-3-ylamino)ethylsulfanyl]cyclobutyl]sulfanylethyl]acetamide (CID 149268312) is 2-[2-(3-ethyl-3-methyl-2-oxopentoxy)ethoxy]-N-[2-[2-[2-(3-methylpentan-3-ylamino)ethylsulfanyl]cyclobutyl]sulfanylethyl]acetamide.
What is the SMILES notation for 2-[2-(3-ethyl-3-methyl-2-oxopentoxy)ethoxy]-N-[2-[2-[2-(3-methylpentan-3-ylamino)ethylsulfanyl]cyclobutyl]sulfanylethyl]acetamide?
The canonical SMILES for 2-[2-(3-ethyl-3-methyl-2-oxopentoxy)ethoxy]-N-[2-[2-[2-(3-methylpentan-3-ylamino)ethylsulfanyl]cyclobutyl]sulfanylethyl]acetamide is CCC(C)(CC)NCCSC1CCC1SCCNC(=O)COCCOCC(=O)C(C)(CC)CC.
What is the InChIKey of 2-[2-(3-ethyl-3-methyl-2-oxopentoxy)ethoxy]-N-[2-[2-[2-(3-methylpentan-3-ylamino)ethylsulfanyl]cyclobutyl]sulfanylethyl]acetamide?
The InChIKey is XQOOPRGCZMYQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N2O4S2/c1-7-25(5,8-2)23(29)19-31-15-16-32-20-24(30)27-13-17-33-21-11-12-22(21)34-18-14-28-26(6,9-3)10-4/h21-22,28H,7-20H2,1-6H3,(H,27,30).
What are the key properties of 2-[2-(3-ethyl-3-methyl-2-oxopentoxy)ethoxy]-N-[2-[2-[2-(3-methylpentan-3-ylamino)ethylsulfanyl]cyclobutyl]sulfanylethyl]acetamide?
2-[2-(3-ethyl-3-methyl-2-oxopentoxy)ethoxy]-N-[2-[2-[2-(3-methylpentan-3-ylamino)ethylsulfanyl]cyclobutyl]sulfanylethyl]acetamide has a molecular weight of 518.83 g/mol, XLogP of 4.70, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-ethyl-3-methyl-2-oxopentoxy)ethoxy]-N-[2-[2-[2-(3-methylpentan-3-ylamino)ethylsulfanyl]cyclobutyl]sulfanylethyl]acetamide is sourced from PubChem (CID 149268312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).