3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methylbutyl)propanamide

C21H34N2O4S — CID 139316565

IUPAC3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methylbutyl)propanamide
SMILESCC(=O)C1CCC(CN2C(=O)CC(SCCC(=O)NCCC(C)C)C2=O)CC1
InChIInChI=1S/C21H34N2O4S/c1-14(2)8-10-22-19(25)9-11-28-18-12-20(26)23(21(18)27)13-16-4-6-17(7-5-16)15(3)24/h14,16-18H,4-13H2,1-3H3,(H,22,25)
InChIKeyAPCRWIXIKZBFBK-UHFFFAOYSA-N
MW410.58 g/mol
LogP2.79
Rot. Bonds10

About 3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methylbutyl)propanamide

3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methylbutyl)propanamide (PubChem CID 139316565) has the molecular formula C21H34N2O4S and a molecular weight of 410.58 g/mol. Its IUPAC name is 3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methylbutyl)propanamide.

Molecular Properties

Compound Name3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methylbutyl)propanamide
PubChem CID139316565
Molecular FormulaC21H34N2O4S
Molecular Weight410.58 g/mol
Exact Mass410.22
IUPAC Name3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methylbutyl)propanamide
SMILESCC(=O)C1CCC(CN2C(=O)CC(SCCC(=O)NCCC(C)C)C2=O)CC1
InChIInChI=1S/C21H34N2O4S/c1-14(2)8-10-22-19(25)9-11-28-18-12-20(26)23(21(18)27)13-16-4-6-17(7-5-16)15(3)24/h14,16-18H,4-13H2,1-3H3,(H,22,25)
InChIKeyAPCRWIXIKZBFBK-UHFFFAOYSA-N
XLogP2.79
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 52.79
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 3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methylbutyl)propanamide?
The IUPAC name of 3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methylbutyl)propanamide (CID 139316565) is 3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methylbutyl)propanamide.
What is the SMILES notation for 3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methylbutyl)propanamide?
The canonical SMILES for 3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methylbutyl)propanamide is CC(=O)C1CCC(CN2C(=O)CC(SCCC(=O)NCCC(C)C)C2=O)CC1.
What is the InChIKey of 3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methylbutyl)propanamide?
The InChIKey is APCRWIXIKZBFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O4S/c1-14(2)8-10-22-19(25)9-11-28-18-12-20(26)23(21(18)27)13-16-4-6-17(7-5-16)15(3)24/h14,16-18H,4-13H2,1-3H3,(H,22,25).
What are the key properties of 3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methylbutyl)propanamide?
3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methylbutyl)propanamide has a molecular weight of 410.58 g/mol, XLogP of 2.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 139316565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).