(2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

C32H36FN3O4 — CID 100517299

About (2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100517299) has the molecular formula C32H36FN3O4 and a molecular weight of 545.66 g/mol. Its IUPAC name is (2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 100517299
• Molecular Formula: C32H36FN3O4
• Molecular Weight: 545.66 g/mol
• Exact Mass: 545.27
• IUPAC Name: (2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
• InChI: InChI=1S/C32H36FN3O4/c33-24-16-14-23(15-17-24)21-36(29(37)18-19-35-31(39)26-12-6-7-13-27(26)32(35)40)28(20-22-8-2-1-3-9-22)30(38)34-25-10-4-5-11-25/h1-3,6-9,14-17,25-28H,4-5,10-13,18-21H2,(H,34,38)/t26-,27+,28-/m0/s1
• InChIKey: UAFNKNLSBVIHEV-IARZGTGTSA-N
• XLogP: 4.17
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.66
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100517299) is (2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O.

What is the InChIKey of (2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The InChIKey is UAFNKNLSBVIHEV-IARZGTGTSA-N. The full InChI is InChI=1S/C32H36FN3O4/c33-24-16-14-23(15-17-24)21-36(29(37)18-19-35-31(39)26-12-6-7-13-27(26)32(35)40)28(20-22-8-2-1-3-9-22)30(38)34-25-10-4-5-11-25/h1-3,6-9,14-17,25-28H,4-5,10-13,18-21H2,(H,34,38)/t26-,27+,28-/m0/s1.

What are the key properties of (2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?

(2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 545.66 g/mol, XLogP of 4.17, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100517299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).