5-benzyl-1-(4-bromophenyl)-3-[3-(carbamoylamino)propyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C24H25BrN4O5 — CID 3690042

About 5-benzyl-1-(4-bromophenyl)-3-[3-(carbamoylamino)propyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-benzyl-1-(4-bromophenyl)-3-[3-(carbamoylamino)propyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3690042) has the molecular formula C24H25BrN4O5 and a molecular weight of 529.39 g/mol. Its IUPAC name is 5-benzyl-1-(4-bromophenyl)-3-[3-(carbamoylamino)propyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-benzyl-1-(4-bromophenyl)-3-[3-(carbamoylamino)propyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3690042
• Molecular Formula: C24H25BrN4O5
• Molecular Weight: 529.39 g/mol
• Exact Mass: 528.10
• IUPAC Name: 5-benzyl-1-(4-bromophenyl)-3-[3-(carbamoylamino)propyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: NC(=O)NCCCC1(C(=O)O)NC(c2ccc(Br)cc2)C2C(=O)N(Cc3ccccc3)C(=O)C21
• InChI: InChI=1S/C24H25BrN4O5/c25-16-9-7-15(8-10-16)19-17-18(24(28-19,22(32)33)11-4-12-27-23(26)34)21(31)29(20(17)30)13-14-5-2-1-3-6-14/h1-3,5-10,17-19,28H,4,11-13H2,(H,32,33)(H3,26,27,34)
• InChIKey: JOFOLOVCADPOHG-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 141.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.39
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-(4-bromophenyl)-3-[3-(carbamoylamino)propyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 5-benzyl-1-(4-bromophenyl)-3-[3-(carbamoylamino)propyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3690042) is 5-benzyl-1-(4-bromophenyl)-3-[3-(carbamoylamino)propyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 5-benzyl-1-(4-bromophenyl)-3-[3-(carbamoylamino)propyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 5-benzyl-1-(4-bromophenyl)-3-[3-(carbamoylamino)propyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is NC(=O)NCCCC1(C(=O)O)NC(c2ccc(Br)cc2)C2C(=O)N(Cc3ccccc3)C(=O)C21.

What is the InChIKey of 5-benzyl-1-(4-bromophenyl)-3-[3-(carbamoylamino)propyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The InChIKey is JOFOLOVCADPOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN4O5/c25-16-9-7-15(8-10-16)19-17-18(24(28-19,22(32)33)11-4-12-27-23(26)34)21(31)29(20(17)30)13-14-5-2-1-3-6-14/h1-3,5-10,17-19,28H,4,11-13H2,(H,32,33)(H3,26,27,34).

What are the key properties of 5-benzyl-1-(4-bromophenyl)-3-[3-(carbamoylamino)propyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

5-benzyl-1-(4-bromophenyl)-3-[3-(carbamoylamino)propyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 529.39 g/mol, XLogP of 2.17, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-1-(4-bromophenyl)-3-[3-(carbamoylamino)propyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3690042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).