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

C32H39N3O5 — CID 133153628

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

2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-methoxyphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 133153628) has the molecular formula C32H39N3O5 and a molecular weight of 545.68 g/mol. Its IUPAC name is 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-methoxyphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-methoxyphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
• PubChem CID: 133153628
• Molecular Formula: C32H39N3O5
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.29
• IUPAC Name: 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-methoxyphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
• SMILES: CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
• InChI: InChI=1S/C32H39N3O5/c1-4-22(2)33-30(37)28(20-23-11-6-5-7-12-23)35(21-24-13-10-14-25(19-24)40-3)29(36)17-18-34-31(38)26-15-8-9-16-27(26)32(34)39/h5-14,19,22,26-28H,4,15-18,20-21H2,1-3H3,(H,33,37)/t22?,26-,27+,28?
• InChIKey: XHOXHXUUWUJDNO-PDGJQCAJSA-N
• XLogP: 3.89
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-methoxyphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?

The IUPAC name of 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-methoxyphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide (CID 133153628) is 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-methoxyphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide.

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

The canonical SMILES for 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-methoxyphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O.

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

The InChIKey is XHOXHXUUWUJDNO-PDGJQCAJSA-N. The full InChI is InChI=1S/C32H39N3O5/c1-4-22(2)33-30(37)28(20-23-11-6-5-7-12-23)35(21-24-13-10-14-25(19-24)40-3)29(36)17-18-34-31(38)26-15-8-9-16-27(26)32(34)39/h5-14,19,22,26-28H,4,15-18,20-21H2,1-3H3,(H,33,37)/t22?,26-,27+,28?.

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

2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-methoxyphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide has a molecular weight of 545.68 g/mol, XLogP of 3.89, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-methoxyphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide is sourced from PubChem (CID 133153628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).