4-[[3-[3-(dimethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid

C17H26N2O5S — CID 146319833

IUPAC4-[[3-[3-(dimethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid
SMILESCN(C)C(=O)CCSC1CC(=O)N(CC2CCC(C(=O)O)CC2)C1=O
InChIInChI=1S/C17H26N2O5S/c1-18(2)14(20)7-8-25-13-9-15(21)19(16(13)22)10-11-3-5-12(6-4-11)17(23)24/h11-13H,3-10H2,1-2H3,(H,23,24)
InChIKeyICIIIFFNQGHQFV-UHFFFAOYSA-N
MW370.47 g/mol
LogP1.22
Rot. Bonds7

About 4-[[3-[3-(dimethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid

4-[[3-[3-(dimethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 146319833) has the molecular formula C17H26N2O5S and a molecular weight of 370.47 g/mol. Its IUPAC name is 4-[[3-[3-(dimethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[3-(dimethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID146319833
Molecular FormulaC17H26N2O5S
Molecular Weight370.47 g/mol
Exact Mass370.16
IUPAC Name4-[[3-[3-(dimethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid
SMILESCN(C)C(=O)CCSC1CC(=O)N(CC2CCC(C(=O)O)CC2)C1=O
InChIInChI=1S/C17H26N2O5S/c1-18(2)14(20)7-8-25-13-9-15(21)19(16(13)22)10-11-3-5-12(6-4-11)17(23)24/h11-13H,3-10H2,1-2H3,(H,23,24)
InChIKeyICIIIFFNQGHQFV-UHFFFAOYSA-N
XLogP1.22
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-(dimethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-[3-(dimethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid (CID 146319833) is 4-[[3-[3-(dimethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-[3-(dimethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-[3-(dimethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid is CN(C)C(=O)CCSC1CC(=O)N(CC2CCC(C(=O)O)CC2)C1=O.
What is the InChIKey of 4-[[3-[3-(dimethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is ICIIIFFNQGHQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5S/c1-18(2)14(20)7-8-25-13-9-15(21)19(16(13)22)10-11-3-5-12(6-4-11)17(23)24/h11-13H,3-10H2,1-2H3,(H,23,24).
What are the key properties of 4-[[3-[3-(dimethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid?
4-[[3-[3-(dimethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 370.47 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-(dimethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146319833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).