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

C28H30BrN3O4 — CID 132627304

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

2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132627304) has the molecular formula C28H30BrN3O4 and a molecular weight of 552.47 g/mol. Its IUPAC name is 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
• PubChem CID: 132627304
• Molecular Formula: C28H30BrN3O4
• Molecular Weight: 552.47 g/mol
• Exact Mass: 551.14
• IUPAC Name: 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
• SMILES: CNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
• InChI: InChI=1S/C28H30BrN3O4/c1-30-26(34)24(17-19-8-3-2-4-9-19)32(18-20-10-7-11-21(29)16-20)25(33)14-15-31-27(35)22-12-5-6-13-23(22)28(31)36/h2-11,16,22-24H,12-15,17-18H2,1H3,(H,30,34)/t22-,23+,24?
• InChIKey: ILUKGEUDOPYNED-VSGJHWFKSA-N
• XLogP: 3.48
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.47
LogP ≤ 5	3.48
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-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?

The IUPAC name of 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 132627304) is 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

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

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

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

The InChIKey is ILUKGEUDOPYNED-VSGJHWFKSA-N. The full InChI is InChI=1S/C28H30BrN3O4/c1-30-26(34)24(17-19-8-3-2-4-9-19)32(18-20-10-7-11-21(29)16-20)25(33)14-15-31-27(35)22-12-5-6-13-23(22)28(31)36/h2-11,16,22-24H,12-15,17-18H2,1H3,(H,30,34)/t22-,23+,24?.

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

2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 552.47 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132627304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).