(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl](15N)amino](2,3-13C2)propanoyl(15N)amino](113C)propanoate

C19H30N4O6 — CID 86291041

About (2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl](15N)amino](2,3-13C2)propanoyl(15N)amino](113C)propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl](15N)amino](2,3-13C2)propanoyl(15N)amino](113C)propanoate (PubChem CID 86291041) has the molecular formula C19H30N4O6 and a molecular weight of 415.43 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl](15N)amino](2,3-13C2)propanoyl(15N)amino](113C)propanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl](15N)amino](2,3-13C2)propanoyl(15N)amino](113C)propanoate
• PubChem CID: 86291041
• Molecular Formula: C19H30N4O6
• Molecular Weight: 415.43 g/mol
• Exact Mass: 415.22
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl](15N)amino](2,3-13C2)propanoyl(15N)amino](113C)propanoate
• SMILES: CC1CCCC(C)N1CC(=O)[15NH][13CH2][13CH2]C(=O)[15NH]CC[13C](=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C19H30N4O6/c1-13-4-3-5-14(2)22(13)12-16(25)21-10-8-15(24)20-11-9-19(28)29-23-17(26)6-7-18(23)27/h13-14H,3-12H2,1-2H3,(H,20,24)(H,21,25)/i8+1,10+1,19+1,20+1,21+1
• InChIKey: AHBQPUACRWVGIO-QYTVOEQSSA-N
• XLogP: -0.13
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.43
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	2
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) 3-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl](15N)amino](2,3-13C2)propanoyl(15N)amino](113C)propanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl](15N)amino](2,3-13C2)propanoyl(15N)amino](113C)propanoate (CID 86291041) is (2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl](15N)amino](2,3-13C2)propanoyl(15N)amino](113C)propanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl](15N)amino](2,3-13C2)propanoyl(15N)amino](113C)propanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl](15N)amino](2,3-13C2)propanoyl(15N)amino](113C)propanoate is CC1CCCC(C)N1CC(=O)[15NH][13CH2][13CH2]C(=O)[15NH]CC[13C](=O)ON1C(=O)CCC1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl](15N)amino](2,3-13C2)propanoyl(15N)amino](113C)propanoate?

The InChIKey is AHBQPUACRWVGIO-QYTVOEQSSA-N. The full InChI is InChI=1S/C19H30N4O6/c1-13-4-3-5-14(2)22(13)12-16(25)21-10-8-15(24)20-11-9-19(28)29-23-17(26)6-7-18(23)27/h13-14H,3-12H2,1-2H3,(H,20,24)(H,21,25)/i8+1,10+1,19+1,20+1,21+1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl](15N)amino](2,3-13C2)propanoyl(15N)amino](113C)propanoate?

(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl](15N)amino](2,3-13C2)propanoyl(15N)amino](113C)propanoate has a molecular weight of 415.43 g/mol, XLogP of -0.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl](15N)amino](2,3-13C2)propanoyl(15N)amino](113C)propanoate is sourced from PubChem (CID 86291041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).