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

C25H25N5O9 — CID 3704013

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

1-(4-acetyloxyphenyl)-3-[3-(carbamoylamino)propyl]-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3704013) has the molecular formula C25H25N5O9 and a molecular weight of 539.50 g/mol. Its IUPAC name is 1-(4-acetyloxyphenyl)-3-[3-(carbamoylamino)propyl]-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(4-acetyloxyphenyl)-3-[3-(carbamoylamino)propyl]-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3704013
• Molecular Formula: C25H25N5O9
• Molecular Weight: 539.50 g/mol
• Exact Mass: 539.17
• IUPAC Name: 1-(4-acetyloxyphenyl)-3-[3-(carbamoylamino)propyl]-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CC(=O)Oc1ccc(C2NC(CCCNC(N)=O)(C(=O)O)C3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C23)cc1
• InChI: InChI=1S/C25H25N5O9/c1-13(31)39-17-8-6-14(7-9-17)20-18-19(25(28-20,23(34)35)10-3-11-27-24(26)36)22(33)29(21(18)32)15-4-2-5-16(12-15)30(37)38/h2,4-9,12,18-20,28H,3,10-11H2,1H3,(H,34,35)(H3,26,27,36)
• InChIKey: FQANPYPDYUBLPY-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 211.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.50
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(4-acetyloxyphenyl)-3-[3-(carbamoylamino)propyl]-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3704013) is 1-(4-acetyloxyphenyl)-3-[3-(carbamoylamino)propyl]-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 1-(4-acetyloxyphenyl)-3-[3-(carbamoylamino)propyl]-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CC(=O)Oc1ccc(C2NC(CCCNC(N)=O)(C(=O)O)C3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C23)cc1.

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

The InChIKey is FQANPYPDYUBLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O9/c1-13(31)39-17-8-6-14(7-9-17)20-18-19(25(28-20,23(34)35)10-3-11-27-24(26)36)22(33)29(21(18)32)15-4-2-5-16(12-15)30(37)38/h2,4-9,12,18-20,28H,3,10-11H2,1H3,(H,34,35)(H3,26,27,36).

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

1-(4-acetyloxyphenyl)-3-[3-(carbamoylamino)propyl]-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 539.50 g/mol, XLogP of 1.24, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-acetyloxyphenyl)-3-[3-(carbamoylamino)propyl]-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3704013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).