(2,5-dioxopyrrolidin-1-yl) 4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2,2-dimethylpentanoate

C23H31N3O7 — CID 130361522

About (2,5-dioxopyrrolidin-1-yl) 4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2,2-dimethylpentanoate

(2,5-dioxopyrrolidin-1-yl) 4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2,2-dimethylpentanoate (PubChem CID 130361522) has the molecular formula C23H31N3O7 and a molecular weight of 461.52 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2,2-dimethylpentanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2,2-dimethylpentanoate
• PubChem CID: 130361522
• Molecular Formula: C23H31N3O7
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.22
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2,2-dimethylpentanoate
• SMILES: CC(CC(C)(C)C(=O)ON1C(=O)CCC1=O)NC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
• InChI: InChI=1S/C23H31N3O7/c1-14(12-23(2,3)22(32)33-26-19(29)10-11-20(26)30)24-21(31)16-6-4-15(5-7-16)13-25-17(27)8-9-18(25)28/h8-9,14-16H,4-7,10-13H2,1-3H3,(H,24,31)
• InChIKey: HEUAWLOAHVVIMU-UHFFFAOYSA-N
• XLogP: 1.25
• TPSA: 130.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2,2-dimethylpentanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2,2-dimethylpentanoate (CID 130361522) is (2,5-dioxopyrrolidin-1-yl) 4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2,2-dimethylpentanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2,2-dimethylpentanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2,2-dimethylpentanoate is CC(CC(C)(C)C(=O)ON1C(=O)CCC1=O)NC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2,2-dimethylpentanoate?

The InChIKey is HEUAWLOAHVVIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O7/c1-14(12-23(2,3)22(32)33-26-19(29)10-11-20(26)30)24-21(31)16-6-4-15(5-7-16)13-25-17(27)8-9-18(25)28/h8-9,14-16H,4-7,10-13H2,1-3H3,(H,24,31).

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2,2-dimethylpentanoate?

(2,5-dioxopyrrolidin-1-yl) 4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2,2-dimethylpentanoate has a molecular weight of 461.52 g/mol, XLogP of 1.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2,2-dimethylpentanoate is sourced from PubChem (CID 130361522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).