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

C27H34BrN3O4 — CID 133175500

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

2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 133175500) has the molecular formula C27H34BrN3O4 and a molecular weight of 544.49 g/mol. Its IUPAC name is 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

• Compound Name: 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
• PubChem CID: 133175500
• Molecular Formula: C27H34BrN3O4
• Molecular Weight: 544.49 g/mol
• Exact Mass: 543.17
• IUPAC Name: 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
• SMILES: CC(C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
• InChI: InChI=1S/C27H34BrN3O4/c1-18(25(33)29-21-7-3-2-4-8-21)31(17-19-11-13-20(28)14-12-19)24(32)15-16-30-26(34)22-9-5-6-10-23(22)27(30)35/h5-6,11-14,18,21-23H,2-4,7-10,15-17H2,1H3,(H,29,33)/t18?,22-,23+
• InChIKey: RWZIYZSAUGIYAE-KWZJIHQYSA-N
• XLogP: 3.96
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.49
LogP ≤ 5	3.96
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-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide?

The IUPAC name of 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide (CID 133175500) is 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide.

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

The canonical SMILES for 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide is CC(C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)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-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide?

The InChIKey is RWZIYZSAUGIYAE-KWZJIHQYSA-N. The full InChI is InChI=1S/C27H34BrN3O4/c1-18(25(33)29-21-7-3-2-4-8-21)31(17-19-11-13-20(28)14-12-19)24(32)15-16-30-26(34)22-9-5-6-10-23(22)27(30)35/h5-6,11-14,18,21-23H,2-4,7-10,15-17H2,1H3,(H,29,33)/t18?,22-,23+.

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

2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 544.49 g/mol, XLogP of 3.96, 8 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-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 133175500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).