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

C31H36BrN3O4 — CID 133228677

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

2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 133228677) has the molecular formula C31H36BrN3O4 and a molecular weight of 594.55 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-butan-2-yl-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-butan-2-yl-3-phenylpropanamide
• PubChem CID: 133228677
• Molecular Formula: C31H36BrN3O4
• Molecular Weight: 594.55 g/mol
• Exact Mass: 593.19
• IUPAC Name: 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
• SMILES: CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
• InChI: InChI=1S/C31H36BrN3O4/c1-3-21(2)33-29(37)27(19-22-10-5-4-6-11-22)35(20-23-12-9-13-24(32)18-23)28(36)16-17-34-30(38)25-14-7-8-15-26(25)31(34)39/h4-13,18,21,25-27H,3,14-17,19-20H2,1-2H3,(H,33,37)/t21?,25-,26+,27?
• InChIKey: ZTAGGKDWMJQVDW-AEXOJCPESA-N
• XLogP: 4.64
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.55
LogP ≤ 5	4.64
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-butan-2-yl-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-butan-2-yl-3-phenylpropanamide (CID 133228677) is 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-bromophenyl)methyl]amino]-N-butan-2-yl-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-butan-2-yl-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-butan-2-yl-3-phenylpropanamide is CCC(C)NC(=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-butan-2-yl-3-phenylpropanamide?

The InChIKey is ZTAGGKDWMJQVDW-AEXOJCPESA-N. The full InChI is InChI=1S/C31H36BrN3O4/c1-3-21(2)33-29(37)27(19-22-10-5-4-6-11-22)35(20-23-12-9-13-24(32)18-23)28(36)16-17-34-30(38)25-14-7-8-15-26(25)31(34)39/h4-13,18,21,25-27H,3,14-17,19-20H2,1-2H3,(H,33,37)/t21?,25-,26+,27?.

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-butan-2-yl-3-phenylpropanamide?

2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide has a molecular weight of 594.55 g/mol, XLogP of 4.64, 11 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-butan-2-yl-3-phenylpropanamide is sourced from PubChem (CID 133228677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).