2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl 3-[3-oxo-3-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethoxy]propyl]sulfanylpropanoate

C26H46N4O6S — CID 59109299

IUPAC2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl 3-[3-oxo-3-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethoxy]propyl]sulfanylpropanoate
SMILESCC1(C)CN(CCOC(=O)CCSCCC(=O)OCCN2CC(C)(C)NC(C)(C)C2=O)C(=O)C(C)(C)N1
InChIInChI=1S/C26H46N4O6S/c1-23(2)17-29(21(33)25(5,6)27-23)11-13-35-19(31)9-15-37-16-10-20(32)36-14-12-30-18-24(3,4)28-26(7,8)22(30)34/h27-28H,9-18H2,1-8H3
InChIKeyLQMJMGBODGVNRC-UHFFFAOYSA-N
MW542.74 g/mol
LogP1.56
Rot. Bonds12

About 2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl 3-[3-oxo-3-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethoxy]propyl]sulfanylpropanoate

2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl 3-[3-oxo-3-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethoxy]propyl]sulfanylpropanoate (PubChem CID 59109299) has the molecular formula C26H46N4O6S and a molecular weight of 542.74 g/mol. Its IUPAC name is 2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl 3-[3-oxo-3-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethoxy]propyl]sulfanylpropanoate.

Molecular Properties

Compound Name2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl 3-[3-oxo-3-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethoxy]propyl]sulfanylpropanoate
PubChem CID59109299
Molecular FormulaC26H46N4O6S
Molecular Weight542.74 g/mol
Exact Mass542.31
IUPAC Name2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl 3-[3-oxo-3-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethoxy]propyl]sulfanylpropanoate
SMILESCC1(C)CN(CCOC(=O)CCSCCC(=O)OCCN2CC(C)(C)NC(C)(C)C2=O)C(=O)C(C)(C)N1
InChIInChI=1S/C26H46N4O6S/c1-23(2)17-29(21(33)25(5,6)27-23)11-13-35-19(31)9-15-37-16-10-20(32)36-14-12-30-18-24(3,4)28-26(7,8)22(30)34/h27-28H,9-18H2,1-8H3
InChIKeyLQMJMGBODGVNRC-UHFFFAOYSA-N
XLogP1.56
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.74
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl 3-[3-oxo-3-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethoxy]propyl]sulfanylpropanoate?
The IUPAC name of 2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl 3-[3-oxo-3-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethoxy]propyl]sulfanylpropanoate (CID 59109299) is 2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl 3-[3-oxo-3-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethoxy]propyl]sulfanylpropanoate.
What is the SMILES notation for 2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl 3-[3-oxo-3-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethoxy]propyl]sulfanylpropanoate?
The canonical SMILES for 2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl 3-[3-oxo-3-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethoxy]propyl]sulfanylpropanoate is CC1(C)CN(CCOC(=O)CCSCCC(=O)OCCN2CC(C)(C)NC(C)(C)C2=O)C(=O)C(C)(C)N1.
What is the InChIKey of 2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl 3-[3-oxo-3-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethoxy]propyl]sulfanylpropanoate?
The InChIKey is LQMJMGBODGVNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N4O6S/c1-23(2)17-29(21(33)25(5,6)27-23)11-13-35-19(31)9-15-37-16-10-20(32)36-14-12-30-18-24(3,4)28-26(7,8)22(30)34/h27-28H,9-18H2,1-8H3.
What are the key properties of 2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl 3-[3-oxo-3-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethoxy]propyl]sulfanylpropanoate?
2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl 3-[3-oxo-3-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethoxy]propyl]sulfanylpropanoate has a molecular weight of 542.74 g/mol, XLogP of 1.56, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl 3-[3-oxo-3-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethoxy]propyl]sulfanylpropanoate is sourced from PubChem (CID 59109299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).