(2,5-dioxopyrrolidin-1-yl) 4-[[2,5-dioxo-3-(2,4,4-trimethyl-5-oxohexan-2-yl)sulfanylpyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate

C25H36N2O7S — CID 156842108

About (2,5-dioxopyrrolidin-1-yl) 4-[[2,5-dioxo-3-(2,4,4-trimethyl-5-oxohexan-2-yl)sulfanylpyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate

(2,5-dioxopyrrolidin-1-yl) 4-[[2,5-dioxo-3-(2,4,4-trimethyl-5-oxohexan-2-yl)sulfanylpyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate (PubChem CID 156842108) has the molecular formula C25H36N2O7S and a molecular weight of 508.64 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[2,5-dioxo-3-(2,4,4-trimethyl-5-oxohexan-2-yl)sulfanylpyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4-[[2,5-dioxo-3-(2,4,4-trimethyl-5-oxohexan-2-yl)sulfanylpyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
• PubChem CID: 156842108
• Molecular Formula: C25H36N2O7S
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.22
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[[2,5-dioxo-3-(2,4,4-trimethyl-5-oxohexan-2-yl)sulfanylpyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
• SMILES: CC(=O)C(C)(C)CC(C)(C)SC1CC(=O)N(CC2CCC(C(=O)ON3C(=O)CCC3=O)CC2)C1=O
• InChI: InChI=1S/C25H36N2O7S/c1-15(28)24(2,3)14-25(4,5)35-18-12-21(31)26(22(18)32)13-16-6-8-17(9-7-16)23(33)34-27-19(29)10-11-20(27)30/h16-18H,6-14H2,1-5H3
• InChIKey: QTBFHINQZJHAET-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 118.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[2,5-dioxo-3-(2,4,4-trimethyl-5-oxohexan-2-yl)sulfanylpyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[2,5-dioxo-3-(2,4,4-trimethyl-5-oxohexan-2-yl)sulfanylpyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate (CID 156842108) is (2,5-dioxopyrrolidin-1-yl) 4-[[2,5-dioxo-3-(2,4,4-trimethyl-5-oxohexan-2-yl)sulfanylpyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[2,5-dioxo-3-(2,4,4-trimethyl-5-oxohexan-2-yl)sulfanylpyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[2,5-dioxo-3-(2,4,4-trimethyl-5-oxohexan-2-yl)sulfanylpyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate is CC(=O)C(C)(C)CC(C)(C)SC1CC(=O)N(CC2CCC(C(=O)ON3C(=O)CCC3=O)CC2)C1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[2,5-dioxo-3-(2,4,4-trimethyl-5-oxohexan-2-yl)sulfanylpyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate?

The InChIKey is QTBFHINQZJHAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O7S/c1-15(28)24(2,3)14-25(4,5)35-18-12-21(31)26(22(18)32)13-16-6-8-17(9-7-16)23(33)34-27-19(29)10-11-20(27)30/h16-18H,6-14H2,1-5H3.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[2,5-dioxo-3-(2,4,4-trimethyl-5-oxohexan-2-yl)sulfanylpyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate?

(2,5-dioxopyrrolidin-1-yl) 4-[[2,5-dioxo-3-(2,4,4-trimethyl-5-oxohexan-2-yl)sulfanylpyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate has a molecular weight of 508.64 g/mol, XLogP of 3.04, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[[2,5-dioxo-3-(2,4,4-trimethyl-5-oxohexan-2-yl)sulfanylpyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 156842108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).