(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]pentan-2-yl]amino]butanoic acid

C31H34N4O5 — CID 10053082

About (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]pentan-2-yl]amino]butanoic acid

(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]pentan-2-yl]amino]butanoic acid (PubChem CID 10053082) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]pentan-2-yl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]pentan-2-yl]amino]butanoic acid
• PubChem CID: 10053082
• Molecular Formula: C31H34N4O5
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.25
• IUPAC Name: (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]pentan-2-yl]amino]butanoic acid
• SMILES: CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)N1CCC[C@@H]1c1cccnc1
• InChI: InChI=1S/C31H34N4O5/c1-19(2)15-26(30(38)34-13-6-10-27(34)22-9-5-12-32-18-22)33-25(31(39)40)11-14-35-28(36)23-16-20-7-3-4-8-21(20)17-24(23)29(35)37/h3-5,7-9,12,16-19,25-27,33H,6,10-11,13-15H2,1-2H3,(H,39,40)/t25-,26+,27-/m1/s1
• InChIKey: GSCAICSUTUHIKD-KWXIBIRDSA-N
• XLogP: 4.04
• TPSA: 119.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]pentan-2-yl]amino]butanoic acid?

The IUPAC name of (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]pentan-2-yl]amino]butanoic acid (CID 10053082) is (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]pentan-2-yl]amino]butanoic acid.

What is the SMILES notation for (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]pentan-2-yl]amino]butanoic acid?

The canonical SMILES for (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]pentan-2-yl]amino]butanoic acid is CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)N1CCC[C@@H]1c1cccnc1.

What is the InChIKey of (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]pentan-2-yl]amino]butanoic acid?

The InChIKey is GSCAICSUTUHIKD-KWXIBIRDSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-19(2)15-26(30(38)34-13-6-10-27(34)22-9-5-12-32-18-22)33-25(31(39)40)11-14-35-28(36)23-16-20-7-3-4-8-21(20)17-24(23)29(35)37/h3-5,7-9,12,16-19,25-27,33H,6,10-11,13-15H2,1-2H3,(H,39,40)/t25-,26+,27-/m1/s1.

What are the key properties of (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]pentan-2-yl]amino]butanoic acid?

(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]pentan-2-yl]amino]butanoic acid has a molecular weight of 542.64 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]pentan-2-yl]amino]butanoic acid is sourced from PubChem (CID 10053082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).