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

C25H30N4O5 — CID 3689928

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

5-butyl-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 3689928) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is 5-butyl-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-butyl-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: 3689928
• Molecular Formula: C25H30N4O5
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.22
• IUPAC Name: 5-butyl-3-[3-(carbamoylamino)propyl]-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CCCCN1C(=O)C2C(c3cccc4ccccc34)NC(CCCNC(N)=O)(C(=O)O)C2C1=O
• InChI: InChI=1S/C25H30N4O5/c1-2-3-14-29-21(30)18-19(22(29)31)25(23(32)33,12-7-13-27-24(26)34)28-20(18)17-11-6-9-15-8-4-5-10-16(15)17/h4-6,8-11,18-20,28H,2-3,7,12-14H2,1H3,(H,32,33)(H3,26,27,34)
• InChIKey: JBLAZPBXUWEFCY-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 141.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	2.16
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-butyl-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-butyl-3-[3-(carbamoylamino)propyl]-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3689928) is 5-butyl-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-butyl-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-butyl-3-[3-(carbamoylamino)propyl]-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCCCN1C(=O)C2C(c3cccc4ccccc34)NC(CCCNC(N)=O)(C(=O)O)C2C1=O.

What is the InChIKey of 5-butyl-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 JBLAZPBXUWEFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5/c1-2-3-14-29-21(30)18-19(22(29)31)25(23(32)33,12-7-13-27-24(26)34)28-20(18)17-11-6-9-15-8-4-5-10-16(15)17/h4-6,8-11,18-20,28H,2-3,7,12-14H2,1H3,(H,32,33)(H3,26,27,34).

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

5-butyl-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 466.54 g/mol, XLogP of 2.16, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-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 3689928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).