(3S)-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidine-2,5-dione

C28H32N4O3 — CID 51617354

About (3S)-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidine-2,5-dione

(3S)-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidine-2,5-dione (PubChem CID 51617354) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is (3S)-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3S)-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidine-2,5-dione
• PubChem CID: 51617354
• Molecular Formula: C28H32N4O3
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.25
• IUPAC Name: (3S)-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidine-2,5-dione
• SMILES: O=C1C[C@H](N2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1Cc1ccc(N2CCCC2=O)cc1
• InChI: InChI=1S/C28H32N4O3/c33-26-9-5-15-31(26)24-12-10-23(11-13-24)21-32-27(34)20-25(28(32)35)30-18-16-29(17-19-30)14-4-8-22-6-2-1-3-7-22/h1-4,6-8,10-13,25H,5,9,14-21H2/b8-4+/t25-/m0/s1
• InChIKey: LOPVVBTUCIBIDJ-HATBAZKYSA-N
• XLogP: 2.77
• TPSA: 64.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidine-2,5-dione?

The IUPAC name of (3S)-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidine-2,5-dione (CID 51617354) is (3S)-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidine-2,5-dione.

What is the SMILES notation for (3S)-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidine-2,5-dione?

The canonical SMILES for (3S)-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidine-2,5-dione is O=C1C[C@H](N2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1Cc1ccc(N2CCCC2=O)cc1.

What is the InChIKey of (3S)-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidine-2,5-dione?

The InChIKey is LOPVVBTUCIBIDJ-HATBAZKYSA-N. The full InChI is InChI=1S/C28H32N4O3/c33-26-9-5-15-31(26)24-12-10-23(11-13-24)21-32-27(34)20-25(28(32)35)30-18-16-29(17-19-30)14-4-8-22-6-2-1-3-7-22/h1-4,6-8,10-13,25H,5,9,14-21H2/b8-4+/t25-/m0/s1.

What are the key properties of (3S)-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidine-2,5-dione?

(3S)-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidine-2,5-dione has a molecular weight of 472.59 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 51617354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).