4-[(2S)-2-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione

C22H32N8O8 — CID 67086660

IUPAC4-[(2S)-2-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione
SMILESC[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1.C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1
InChIInChI=1S/2C11H16N4O4/c2*1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h2*7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t2*7-/m00/s1
InChIKeyPKLDMKNHGIIQLE-VGMFFHCQSA-N
MW536.55 g/mol
LogP-5.42
Rot. Bonds6

About 4-[(2S)-2-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione

4-[(2S)-2-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione (PubChem CID 67086660) has the molecular formula C22H32N8O8 and a molecular weight of 536.55 g/mol. Its IUPAC name is 4-[(2S)-2-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[(2S)-2-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione
PubChem CID67086660
Molecular FormulaC22H32N8O8
Molecular Weight536.55 g/mol
Exact Mass536.23
IUPAC Name4-[(2S)-2-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione
SMILESC[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1.C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1
InChIInChI=1S/2C11H16N4O4/c2*1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h2*7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t2*7-/m00/s1
InChIKeyPKLDMKNHGIIQLE-VGMFFHCQSA-N
XLogP-5.42
TPSA197.64 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.55
LogP ≤ 5-5.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione?
The IUPAC name of 4-[(2S)-2-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione (CID 67086660) is 4-[(2S)-2-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[(2S)-2-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione?
The canonical SMILES for 4-[(2S)-2-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione is C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1.C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1.
What is the InChIKey of 4-[(2S)-2-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione?
The InChIKey is PKLDMKNHGIIQLE-VGMFFHCQSA-N. The full InChI is InChI=1S/2C11H16N4O4/c2*1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h2*7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t2*7-/m00/s1.
What are the key properties of 4-[(2S)-2-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione?
4-[(2S)-2-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione has a molecular weight of 536.55 g/mol, XLogP of -5.42, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione is sourced from PubChem (CID 67086660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).