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

C26H25N5O6 — CID 3385192

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

5-(4-acetylphenyl)-3-[3-(carbamoylamino)propyl]-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3385192) has the molecular formula C26H25N5O6 and a molecular weight of 503.52 g/mol. Its IUPAC name is 5-(4-acetylphenyl)-3-[3-(carbamoylamino)propyl]-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(4-acetylphenyl)-3-[3-(carbamoylamino)propyl]-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3385192
• Molecular Formula: C26H25N5O6
• Molecular Weight: 503.52 g/mol
• Exact Mass: 503.18
• IUPAC Name: 5-(4-acetylphenyl)-3-[3-(carbamoylamino)propyl]-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CC(=O)c1ccc(N2C(=O)C3C(c4ccc(C#N)cc4)NC(CCCNC(N)=O)(C(=O)O)C3C2=O)cc1
• InChI: InChI=1S/C26H25N5O6/c1-14(32)16-7-9-18(10-8-16)31-22(33)19-20(23(31)34)26(24(35)36,11-2-12-29-25(28)37)30-21(19)17-5-3-15(13-27)4-6-17/h3-10,19-21,30H,2,11-12H2,1H3,(H,35,36)(H3,28,29,37)
• InChIKey: OREHQBMUVRNSGD-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 182.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.52
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-(4-acetylphenyl)-3-[3-(carbamoylamino)propyl]-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 5-(4-acetylphenyl)-3-[3-(carbamoylamino)propyl]-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3385192) is 5-(4-acetylphenyl)-3-[3-(carbamoylamino)propyl]-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 5-(4-acetylphenyl)-3-[3-(carbamoylamino)propyl]-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CC(=O)c1ccc(N2C(=O)C3C(c4ccc(C#N)cc4)NC(CCCNC(N)=O)(C(=O)O)C3C2=O)cc1.

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

The InChIKey is OREHQBMUVRNSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O6/c1-14(32)16-7-9-18(10-8-16)31-22(33)19-20(23(31)34)26(24(35)36,11-2-12-29-25(28)37)30-21(19)17-5-3-15(13-27)4-6-17/h3-10,19-21,30H,2,11-12H2,1H3,(H,35,36)(H3,28,29,37).

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

5-(4-acetylphenyl)-3-[3-(carbamoylamino)propyl]-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 503.52 g/mol, XLogP of 1.48, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-acetylphenyl)-3-[3-(carbamoylamino)propyl]-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3385192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).