N-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]cyclopentanecarboxamide

C21H36N2O3S — CID 512854

IUPACN-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]cyclopentanecarboxamide
SMILESCCCCCCCCCN1C(=O)CC(SCCNC(=O)C2CCCC2)C1=O
InChIInChI=1S/C21H36N2O3S/c1-2-3-4-5-6-7-10-14-23-19(24)16-18(21(23)26)27-15-13-22-20(25)17-11-8-9-12-17/h17-18H,2-16H2,1H3,(H,22,25)
InChIKeyVINRMNUKTXKHED-UHFFFAOYSA-N
MW396.60 g/mol
LogP3.90
Rot. Bonds13

About N-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]cyclopentanecarboxamide

N-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]cyclopentanecarboxamide (PubChem CID 512854) has the molecular formula C21H36N2O3S and a molecular weight of 396.60 g/mol. Its IUPAC name is N-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]cyclopentanecarboxamide
PubChem CID512854
Molecular FormulaC21H36N2O3S
Molecular Weight396.60 g/mol
Exact Mass396.24
IUPAC NameN-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]cyclopentanecarboxamide
SMILESCCCCCCCCCN1C(=O)CC(SCCNC(=O)C2CCCC2)C1=O
InChIInChI=1S/C21H36N2O3S/c1-2-3-4-5-6-7-10-14-23-19(24)16-18(21(23)26)27-15-13-22-20(25)17-11-8-9-12-17/h17-18H,2-16H2,1H3,(H,22,25)
InChIKeyVINRMNUKTXKHED-UHFFFAOYSA-N
XLogP3.90
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]cyclopentanecarboxamide?
The IUPAC name of N-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]cyclopentanecarboxamide (CID 512854) is N-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]cyclopentanecarboxamide?
The canonical SMILES for N-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]cyclopentanecarboxamide is CCCCCCCCCN1C(=O)CC(SCCNC(=O)C2CCCC2)C1=O.
What is the InChIKey of N-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]cyclopentanecarboxamide?
The InChIKey is VINRMNUKTXKHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O3S/c1-2-3-4-5-6-7-10-14-23-19(24)16-18(21(23)26)27-15-13-22-20(25)17-11-8-9-12-17/h17-18H,2-16H2,1H3,(H,22,25).
What are the key properties of N-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]cyclopentanecarboxamide?
N-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]cyclopentanecarboxamide has a molecular weight of 396.60 g/mol, XLogP of 3.90, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-nonyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]cyclopentanecarboxamide is sourced from PubChem (CID 512854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).