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

C33H38FN3O4 — CID 100620308

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

(2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100620308) has the molecular formula C33H38FN3O4 and a molecular weight of 559.68 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-cyclohexyl-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-cyclohexyl-3-phenylpropanamide
• PubChem CID: 100620308
• Molecular Formula: C33H38FN3O4
• Molecular Weight: 559.68 g/mol
• Exact Mass: 559.28
• IUPAC Name: (2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
• InChI: InChI=1S/C33H38FN3O4/c34-25-17-15-24(16-18-25)22-37(30(38)19-20-36-32(40)27-13-7-8-14-28(27)33(36)41)29(21-23-9-3-1-4-10-23)31(39)35-26-11-5-2-6-12-26/h1,3-4,7-10,15-18,26-29H,2,5-6,11-14,19-22H2,(H,35,39)/t27-,28+,29-/m0/s1
• InChIKey: CXYHBAUEBMDKGO-NHKHRBQYSA-N
• XLogP: 4.56
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.68
LogP ≤ 5	4.56
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-cyclohexyl-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-cyclohexyl-3-phenylpropanamide (CID 100620308) is (2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-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-cyclohexyl-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-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)[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-cyclohexyl-3-phenylpropanamide?

The InChIKey is CXYHBAUEBMDKGO-NHKHRBQYSA-N. The full InChI is InChI=1S/C33H38FN3O4/c34-25-17-15-24(16-18-25)22-37(30(38)19-20-36-32(40)27-13-7-8-14-28(27)33(36)41)29(21-23-9-3-1-4-10-23)31(39)35-26-11-5-2-6-12-26/h1,3-4,7-10,15-18,26-29H,2,5-6,11-14,19-22H2,(H,35,39)/t27-,28+,29-/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-cyclohexyl-3-phenylpropanamide?

(2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 559.68 g/mol, XLogP of 4.56, 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-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100620308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).