(3S)-3-[2-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione

C28H32N4O4 — CID 42479638

About (3S)-3-[2-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione

(3S)-3-[2-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione (PubChem CID 42479638) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is (3S)-3-[2-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3S)-3-[2-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione
• PubChem CID: 42479638
• Molecular Formula: C28H32N4O4
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.24
• IUPAC Name: (3S)-3-[2-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione
• SMILES: COCCN1C(=O)C[C@@](CC(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)(c2ccccc2C)C1=O
• InChI: InChI=1S/C28H32N4O4/c1-19-8-3-4-10-21(19)28(17-25(34)32(27(28)35)14-15-36-2)16-24(33)31-13-7-9-20(18-31)26-29-22-11-5-6-12-23(22)30-26/h3-6,8,10-12,20H,7,9,13-18H2,1-2H3,(H,29,30)/t20-,28+/m1/s1
• InChIKey: XICZYBIJDWEEIB-NGOKVRLYSA-N
• XLogP: 3.31
• TPSA: 95.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
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)-3-[2-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione?

The IUPAC name of (3S)-3-[2-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione (CID 42479638) is (3S)-3-[2-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione.

What is the SMILES notation for (3S)-3-[2-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione?

The canonical SMILES for (3S)-3-[2-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione is COCCN1C(=O)C[C@@](CC(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)(c2ccccc2C)C1=O.

What is the InChIKey of (3S)-3-[2-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione?

The InChIKey is XICZYBIJDWEEIB-NGOKVRLYSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-19-8-3-4-10-21(19)28(17-25(34)32(27(28)35)14-15-36-2)16-24(33)31-13-7-9-20(18-31)26-29-22-11-5-6-12-23(22)30-26/h3-6,8,10-12,20H,7,9,13-18H2,1-2H3,(H,29,30)/t20-,28+/m1/s1.

What are the key properties of (3S)-3-[2-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione?

(3S)-3-[2-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione has a molecular weight of 488.59 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 42479638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).