6-(2,5-dioxopyrrol-1-yl)hexyl 2-[2-(methylcarbamoyloxy)ethyldisulfanyl]ethyl carbonate

C17H26N2O7S2 — CID 169042160

IUPAC6-(2,5-dioxopyrrol-1-yl)hexyl 2-[2-(methylcarbamoyloxy)ethyldisulfanyl]ethyl carbonate
SMILESCNC(=O)OCCSSCCOC(=O)OCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C17H26N2O7S2/c1-18-16(22)24-10-12-27-28-13-11-26-17(23)25-9-5-3-2-4-8-19-14(20)6-7-15(19)21/h6-7H,2-5,8-13H2,1H3,(H,18,22)
InChIKeyMQKXXBZJDDAYOC-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.36
Rot. Bonds14

About 6-(2,5-dioxopyrrol-1-yl)hexyl 2-[2-(methylcarbamoyloxy)ethyldisulfanyl]ethyl carbonate

6-(2,5-dioxopyrrol-1-yl)hexyl 2-[2-(methylcarbamoyloxy)ethyldisulfanyl]ethyl carbonate (PubChem CID 169042160) has the molecular formula C17H26N2O7S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)hexyl 2-[2-(methylcarbamoyloxy)ethyldisulfanyl]ethyl carbonate.

Molecular Properties

Compound Name6-(2,5-dioxopyrrol-1-yl)hexyl 2-[2-(methylcarbamoyloxy)ethyldisulfanyl]ethyl carbonate
PubChem CID169042160
Molecular FormulaC17H26N2O7S2
Molecular Weight434.54 g/mol
Exact Mass434.12
IUPAC Name6-(2,5-dioxopyrrol-1-yl)hexyl 2-[2-(methylcarbamoyloxy)ethyldisulfanyl]ethyl carbonate
SMILESCNC(=O)OCCSSCCOC(=O)OCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C17H26N2O7S2/c1-18-16(22)24-10-12-27-28-13-11-26-17(23)25-9-5-3-2-4-8-19-14(20)6-7-15(19)21/h6-7H,2-5,8-13H2,1H3,(H,18,22)
InChIKeyMQKXXBZJDDAYOC-UHFFFAOYSA-N
XLogP2.36
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.36
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrol-1-yl)hexyl 2-[2-(methylcarbamoyloxy)ethyldisulfanyl]ethyl carbonate?
The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)hexyl 2-[2-(methylcarbamoyloxy)ethyldisulfanyl]ethyl carbonate (CID 169042160) is 6-(2,5-dioxopyrrol-1-yl)hexyl 2-[2-(methylcarbamoyloxy)ethyldisulfanyl]ethyl carbonate.
What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)hexyl 2-[2-(methylcarbamoyloxy)ethyldisulfanyl]ethyl carbonate?
The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)hexyl 2-[2-(methylcarbamoyloxy)ethyldisulfanyl]ethyl carbonate is CNC(=O)OCCSSCCOC(=O)OCCCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)hexyl 2-[2-(methylcarbamoyloxy)ethyldisulfanyl]ethyl carbonate?
The InChIKey is MQKXXBZJDDAYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O7S2/c1-18-16(22)24-10-12-27-28-13-11-26-17(23)25-9-5-3-2-4-8-19-14(20)6-7-15(19)21/h6-7H,2-5,8-13H2,1H3,(H,18,22).
What are the key properties of 6-(2,5-dioxopyrrol-1-yl)hexyl 2-[2-(methylcarbamoyloxy)ethyldisulfanyl]ethyl carbonate?
6-(2,5-dioxopyrrol-1-yl)hexyl 2-[2-(methylcarbamoyloxy)ethyldisulfanyl]ethyl carbonate has a molecular weight of 434.54 g/mol, XLogP of 2.36, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxopyrrol-1-yl)hexyl 2-[2-(methylcarbamoyloxy)ethyldisulfanyl]ethyl carbonate is sourced from PubChem (CID 169042160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).