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

C28H29Cl2N3O4 — CID 132625676

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

2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132625676) has the molecular formula C28H29Cl2N3O4 and a molecular weight of 542.46 g/mol. Its IUPAC name is 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
• PubChem CID: 132625676
• Molecular Formula: C28H29Cl2N3O4
• Molecular Weight: 542.46 g/mol
• Exact Mass: 541.15
• IUPAC Name: 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
• SMILES: CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
• InChI: InChI=1S/C28H29Cl2N3O4/c1-31-26(35)24(15-18-7-3-2-4-8-18)33(17-19-11-12-20(29)16-23(19)30)25(34)13-14-32-27(36)21-9-5-6-10-22(21)28(32)37/h2-8,11-12,16,21-22,24H,9-10,13-15,17H2,1H3,(H,31,35)/t21-,22+,24?
• InChIKey: XPHLDOSELKOHLD-RIKCKFAHSA-N
• XLogP: 4.02
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.46
LogP ≤ 5	4.02
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 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?

The IUPAC name of 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 132625676) is 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

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

The canonical SMILES for 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)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-[(2,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?

The InChIKey is XPHLDOSELKOHLD-RIKCKFAHSA-N. The full InChI is InChI=1S/C28H29Cl2N3O4/c1-31-26(35)24(15-18-7-3-2-4-8-18)33(17-19-11-12-20(29)16-23(19)30)25(34)13-14-32-27(36)21-9-5-6-10-22(21)28(32)37/h2-8,11-12,16,21-22,24H,9-10,13-15,17H2,1H3,(H,31,35)/t21-,22+,24?.

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

2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 542.46 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 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-[(2,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132625676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).