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

C28H28N4O5 — CID 3689927

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

5-benzyl-3-[3-(carbamoylamino)propyl]-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3689927) has the molecular formula C28H28N4O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is 5-benzyl-3-[3-(carbamoylamino)propyl]-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-benzyl-3-[3-(carbamoylamino)propyl]-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3689927
• Molecular Formula: C28H28N4O5
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.21
• IUPAC Name: 5-benzyl-3-[3-(carbamoylamino)propyl]-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: NC(=O)NCCCC1(C(=O)O)NC(c2cccc3ccccc23)C2C(=O)N(Cc3ccccc3)C(=O)C21
• InChI: InChI=1S/C28H28N4O5/c29-27(37)30-15-7-14-28(26(35)36)22-21(24(33)32(25(22)34)16-17-8-2-1-3-9-17)23(31-28)20-13-6-11-18-10-4-5-12-19(18)20/h1-6,8-13,21-23,31H,7,14-16H2,(H,35,36)(H3,29,30,37)
• InChIKey: MNEJXLRWCXTVTD-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 141.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	2.56
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-3-[3-(carbamoylamino)propyl]-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 5-benzyl-3-[3-(carbamoylamino)propyl]-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3689927) is 5-benzyl-3-[3-(carbamoylamino)propyl]-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 5-benzyl-3-[3-(carbamoylamino)propyl]-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is NC(=O)NCCCC1(C(=O)O)NC(c2cccc3ccccc23)C2C(=O)N(Cc3ccccc3)C(=O)C21.

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

The InChIKey is MNEJXLRWCXTVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5/c29-27(37)30-15-7-14-28(26(35)36)22-21(24(33)32(25(22)34)16-17-8-2-1-3-9-17)23(31-28)20-13-6-11-18-10-4-5-12-19(18)20/h1-6,8-13,21-23,31H,7,14-16H2,(H,35,36)(H3,29,30,37).

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

5-benzyl-3-[3-(carbamoylamino)propyl]-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 500.56 g/mol, XLogP of 2.56, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-3-[3-(carbamoylamino)propyl]-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3689927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).