2-[(3S)-1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methylacetamide

C28H32N2O5 — CID 42461529

About 2-[(3S)-1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methylacetamide

2-[(3S)-1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methylacetamide (PubChem CID 42461529) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 2-[(3S)-1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[(3S)-1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methylacetamide
• PubChem CID: 42461529
• Molecular Formula: C28H32N2O5
• Molecular Weight: 476.57 g/mol
• Exact Mass: 476.23
• IUPAC Name: 2-[(3S)-1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methylacetamide
• SMILES: COc1ccccc1[C@]1(CC(=O)N(C)C[C@@H]2Cc3ccccc3O2)CC(=O)N(C2CCCC2)C1=O
• InChI: InChI=1S/C28H32N2O5/c1-29(18-21-15-19-9-3-7-13-23(19)35-21)25(31)16-28(22-12-6-8-14-24(22)34-2)17-26(32)30(27(28)33)20-10-4-5-11-20/h3,6-9,12-14,20-21H,4-5,10-11,15-18H2,1-2H3/t21-,28-/m0/s1
• InChIKey: UJHILVABOQTKRV-KMRXNPHXSA-N
• XLogP: 3.49
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.57
LogP ≤ 5	3.49
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 2-[(3S)-1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methylacetamide?

The IUPAC name of 2-[(3S)-1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methylacetamide (CID 42461529) is 2-[(3S)-1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methylacetamide.

What is the SMILES notation for 2-[(3S)-1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methylacetamide?

The canonical SMILES for 2-[(3S)-1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methylacetamide is COc1ccccc1[C@]1(CC(=O)N(C)C[C@@H]2Cc3ccccc3O2)CC(=O)N(C2CCCC2)C1=O.

What is the InChIKey of 2-[(3S)-1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methylacetamide?

The InChIKey is UJHILVABOQTKRV-KMRXNPHXSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-29(18-21-15-19-9-3-7-13-23(19)35-21)25(31)16-28(22-12-6-8-14-24(22)34-2)17-26(32)30(27(28)33)20-10-4-5-11-20/h3,6-9,12-14,20-21H,4-5,10-11,15-18H2,1-2H3/t21-,28-/m0/s1.

What are the key properties of 2-[(3S)-1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methylacetamide?

2-[(3S)-1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methylacetamide has a molecular weight of 476.57 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 42461529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).