N-(2,2-dimethylpropyl)-3-[4-[2-(2,5-dioxopyrrol-1-yl)acetyl]piperazin-1-yl]-3-oxopropanamide;N-(2,2-dimethylpropyl)-2-(2-methylidene-5-oxopyrrol-1-yl)acetamide;methane

C31H48N6O7 — CID 161295560

About N-(2,2-dimethylpropyl)-3-[4-[2-(2,5-dioxopyrrol-1-yl)acetyl]piperazin-1-yl]-3-oxopropanamide;N-(2,2-dimethylpropyl)-2-(2-methylidene-5-oxopyrrol-1-yl)acetamide;methane

N-(2,2-dimethylpropyl)-3-[4-[2-(2,5-dioxopyrrol-1-yl)acetyl]piperazin-1-yl]-3-oxopropanamide;N-(2,2-dimethylpropyl)-2-(2-methylidene-5-oxopyrrol-1-yl)acetamide;methane (PubChem CID 161295560) has the molecular formula C31H48N6O7 and a molecular weight of 616.76 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-3-[4-[2-(2,5-dioxopyrrol-1-yl)acetyl]piperazin-1-yl]-3-oxopropanamide;N-(2,2-dimethylpropyl)-2-(2-methylidene-5-oxopyrrol-1-yl)acetamide;methane.

Molecular Properties

• Compound Name: N-(2,2-dimethylpropyl)-3-[4-[2-(2,5-dioxopyrrol-1-yl)acetyl]piperazin-1-yl]-3-oxopropanamide;N-(2,2-dimethylpropyl)-2-(2-methylidene-5-oxopyrrol-1-yl)acetamide;methane
• PubChem CID: 161295560
• Molecular Formula: C31H48N6O7
• Molecular Weight: 616.76 g/mol
• Exact Mass: 616.36
• IUPAC Name: N-(2,2-dimethylpropyl)-3-[4-[2-(2,5-dioxopyrrol-1-yl)acetyl]piperazin-1-yl]-3-oxopropanamide;N-(2,2-dimethylpropyl)-2-(2-methylidene-5-oxopyrrol-1-yl)acetamide;methane
• SMILES: C.C=C1C=CC(=O)N1CC(=O)NCC(C)(C)C.CC(C)(C)CNC(=O)CC(=O)N1CCN(C(=O)CN2C(=O)C=CC2=O)CC1
• InChI: InChI=1S/C18H26N4O5.C12H18N2O2.CH4/c1-18(2,3)12-19-13(23)10-16(26)20-6-8-21(9-7-20)17(27)11-22-14(24)4-5-15(22)25;1-9-5-6-11(16)14(9)7-10(15)13-8-12(2,3)4;/h4-5H,6-12H2,1-3H3,(H,19,23);5-6H,1,7-8H2,2-4H3,(H,13,15);1H4
• InChIKey: VGXRISLMWKXYPU-UHFFFAOYSA-N
• XLogP: 0.83
• TPSA: 156.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.76
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-3-[4-[2-(2,5-dioxopyrrol-1-yl)acetyl]piperazin-1-yl]-3-oxopropanamide;N-(2,2-dimethylpropyl)-2-(2-methylidene-5-oxopyrrol-1-yl)acetamide;methane?

The IUPAC name of N-(2,2-dimethylpropyl)-3-[4-[2-(2,5-dioxopyrrol-1-yl)acetyl]piperazin-1-yl]-3-oxopropanamide;N-(2,2-dimethylpropyl)-2-(2-methylidene-5-oxopyrrol-1-yl)acetamide;methane (CID 161295560) is N-(2,2-dimethylpropyl)-3-[4-[2-(2,5-dioxopyrrol-1-yl)acetyl]piperazin-1-yl]-3-oxopropanamide;N-(2,2-dimethylpropyl)-2-(2-methylidene-5-oxopyrrol-1-yl)acetamide;methane.

What is the SMILES notation for N-(2,2-dimethylpropyl)-3-[4-[2-(2,5-dioxopyrrol-1-yl)acetyl]piperazin-1-yl]-3-oxopropanamide;N-(2,2-dimethylpropyl)-2-(2-methylidene-5-oxopyrrol-1-yl)acetamide;methane?

The canonical SMILES for N-(2,2-dimethylpropyl)-3-[4-[2-(2,5-dioxopyrrol-1-yl)acetyl]piperazin-1-yl]-3-oxopropanamide;N-(2,2-dimethylpropyl)-2-(2-methylidene-5-oxopyrrol-1-yl)acetamide;methane is C.C=C1C=CC(=O)N1CC(=O)NCC(C)(C)C.CC(C)(C)CNC(=O)CC(=O)N1CCN(C(=O)CN2C(=O)C=CC2=O)CC1.

What is the InChIKey of N-(2,2-dimethylpropyl)-3-[4-[2-(2,5-dioxopyrrol-1-yl)acetyl]piperazin-1-yl]-3-oxopropanamide;N-(2,2-dimethylpropyl)-2-(2-methylidene-5-oxopyrrol-1-yl)acetamide;methane?

The InChIKey is VGXRISLMWKXYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O5.C12H18N2O2.CH4/c1-18(2,3)12-19-13(23)10-16(26)20-6-8-21(9-7-20)17(27)11-22-14(24)4-5-15(22)25;1-9-5-6-11(16)14(9)7-10(15)13-8-12(2,3)4;/h4-5H,6-12H2,1-3H3,(H,19,23);5-6H,1,7-8H2,2-4H3,(H,13,15);1H4.

What are the key properties of N-(2,2-dimethylpropyl)-3-[4-[2-(2,5-dioxopyrrol-1-yl)acetyl]piperazin-1-yl]-3-oxopropanamide;N-(2,2-dimethylpropyl)-2-(2-methylidene-5-oxopyrrol-1-yl)acetamide;methane?

N-(2,2-dimethylpropyl)-3-[4-[2-(2,5-dioxopyrrol-1-yl)acetyl]piperazin-1-yl]-3-oxopropanamide;N-(2,2-dimethylpropyl)-2-(2-methylidene-5-oxopyrrol-1-yl)acetamide;methane has a molecular weight of 616.76 g/mol, XLogP of 0.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-dimethylpropyl)-3-[4-[2-(2,5-dioxopyrrol-1-yl)acetyl]piperazin-1-yl]-3-oxopropanamide;N-(2,2-dimethylpropyl)-2-(2-methylidene-5-oxopyrrol-1-yl)acetamide;methane is sourced from PubChem (CID 161295560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).