4-[[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide

C17H27N3O4S — CID 59119967

IUPAC4-[[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(CN2C(=O)CC(SCC(C)C(N)=O)C2=O)CC1
InChIInChI=1S/C17H27N3O4S/c1-10(15(18)22)9-25-13-7-14(21)20(17(13)24)8-11-3-5-12(6-4-11)16(23)19-2/h10-13H,3-9H2,1-2H3,(H2,18,22)(H,19,23)
InChIKeyGUDPAGKDPPIRGZ-UHFFFAOYSA-N
MW369.49 g/mol
LogP0.52
Rot. Bonds7

About 4-[[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide

4-[[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide (PubChem CID 59119967) has the molecular formula C17H27N3O4S and a molecular weight of 369.49 g/mol. Its IUPAC name is 4-[[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide
PubChem CID59119967
Molecular FormulaC17H27N3O4S
Molecular Weight369.49 g/mol
Exact Mass369.17
IUPAC Name4-[[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(CN2C(=O)CC(SCC(C)C(N)=O)C2=O)CC1
InChIInChI=1S/C17H27N3O4S/c1-10(15(18)22)9-25-13-7-14(21)20(17(13)24)8-11-3-5-12(6-4-11)16(23)19-2/h10-13H,3-9H2,1-2H3,(H2,18,22)(H,19,23)
InChIKeyGUDPAGKDPPIRGZ-UHFFFAOYSA-N
XLogP0.52
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 50.52
H-Bond Donors ≤ 52
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-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide (CID 59119967) is 4-[[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide is CNC(=O)C1CCC(CN2C(=O)CC(SCC(C)C(N)=O)C2=O)CC1.
What is the InChIKey of 4-[[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide?
The InChIKey is GUDPAGKDPPIRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4S/c1-10(15(18)22)9-25-13-7-14(21)20(17(13)24)8-11-3-5-12(6-4-11)16(23)19-2/h10-13H,3-9H2,1-2H3,(H2,18,22)(H,19,23).
What are the key properties of 4-[[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide?
4-[[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 369.49 g/mol, XLogP of 0.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 59119967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).