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

C30H30N4O7 — CID 3695313

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

5-(4-acetylphenyl)-3-[3-(carbamoylamino)propyl]-1-(4-methoxynaphthalen-1-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3695313) has the molecular formula C30H30N4O7 and a molecular weight of 558.59 g/mol. Its IUPAC name is 5-(4-acetylphenyl)-3-[3-(carbamoylamino)propyl]-1-(4-methoxynaphthalen-1-yl)-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-methoxynaphthalen-1-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3695313
• Molecular Formula: C30H30N4O7
• Molecular Weight: 558.59 g/mol
• Exact Mass: 558.21
• IUPAC Name: 5-(4-acetylphenyl)-3-[3-(carbamoylamino)propyl]-1-(4-methoxynaphthalen-1-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: COc1ccc(C2NC(CCCNC(N)=O)(C(=O)O)C3C(=O)N(c4ccc(C(C)=O)cc4)C(=O)C23)c2ccccc12
• InChI: InChI=1S/C30H30N4O7/c1-16(35)17-8-10-18(11-9-17)34-26(36)23-24(27(34)37)30(28(38)39,14-5-15-32-29(31)40)33-25(23)21-12-13-22(41-2)20-7-4-3-6-19(20)21/h3-4,6-13,23-25,33H,5,14-15H2,1-2H3,(H,38,39)(H3,31,32,40)
• InChIKey: LADKIVDLENUSIX-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 168.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.59
LogP ≤ 5	2.77
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-methoxynaphthalen-1-yl)-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-methoxynaphthalen-1-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3695313) is 5-(4-acetylphenyl)-3-[3-(carbamoylamino)propyl]-1-(4-methoxynaphthalen-1-yl)-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-methoxynaphthalen-1-yl)-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-methoxynaphthalen-1-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COc1ccc(C2NC(CCCNC(N)=O)(C(=O)O)C3C(=O)N(c4ccc(C(C)=O)cc4)C(=O)C23)c2ccccc12.

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

The InChIKey is LADKIVDLENUSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O7/c1-16(35)17-8-10-18(11-9-17)34-26(36)23-24(27(34)37)30(28(38)39,14-5-15-32-29(31)40)33-25(23)21-12-13-22(41-2)20-7-4-3-6-19(20)21/h3-4,6-13,23-25,33H,5,14-15H2,1-2H3,(H,38,39)(H3,31,32,40).

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

5-(4-acetylphenyl)-3-[3-(carbamoylamino)propyl]-1-(4-methoxynaphthalen-1-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 558.59 g/mol, XLogP of 2.77, 9 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-methoxynaphthalen-1-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3695313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).