2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclopentylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one

C31H38N2O4 — CID 157099792

About 2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclopentylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one

2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclopentylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one (PubChem CID 157099792) has the molecular formula C31H38N2O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is 2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclopentylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclopentylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one
• PubChem CID: 157099792
• Molecular Formula: C31H38N2O4
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.28
• IUPAC Name: 2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclopentylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one
• SMILES: CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(C2CCCC2)cc1)N1Cc2ccccc2C1=O
• InChI: InChI=1S/C31H38N2O4/c1-20(2)29(33-18-24-9-5-6-10-26(24)30(33)36)31(37)32-19-25(34)17-27(32)28(35)16-13-21-11-14-23(15-12-21)22-7-3-4-8-22/h5-6,9-12,14-15,20,22,25,27,29,34H,3-4,7-8,13,16-19H2,1-2H3/t25-,27+,29+/m1/s1
• InChIKey: AFQBFUJPCNIWFQ-WBJKNQCFSA-N
• XLogP: 4.49
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclopentylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?

The IUPAC name of 2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclopentylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one (CID 157099792) is 2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclopentylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one.

What is the SMILES notation for 2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclopentylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?

The canonical SMILES for 2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclopentylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one is CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(C2CCCC2)cc1)N1Cc2ccccc2C1=O.

What is the InChIKey of 2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclopentylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?

The InChIKey is AFQBFUJPCNIWFQ-WBJKNQCFSA-N. The full InChI is InChI=1S/C31H38N2O4/c1-20(2)29(33-18-24-9-5-6-10-26(24)30(33)36)31(37)32-19-25(34)17-27(32)28(35)16-13-21-11-14-23(15-12-21)22-7-3-4-8-22/h5-6,9-12,14-15,20,22,25,27,29,34H,3-4,7-8,13,16-19H2,1-2H3/t25-,27+,29+/m1/s1.

What are the key properties of 2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclopentylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?

2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclopentylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one has a molecular weight of 502.66 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclopentylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 157099792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).