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

C26H32N4O6 — CID 3695315

About 5-butyl-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-butyl-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 3695315) has the molecular formula C26H32N4O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is 5-butyl-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-butyl-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: 3695315
• Molecular Formula: C26H32N4O6
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.23
• IUPAC Name: 5-butyl-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: CCCCN1C(=O)C2C(c3ccc(OC)c4ccccc34)NC(CCCNC(N)=O)(C(=O)O)C2C1=O
• InChI: InChI=1S/C26H32N4O6/c1-3-4-14-30-22(31)19-20(23(30)32)26(24(33)34,12-7-13-28-25(27)35)29-21(19)17-10-11-18(36-2)16-9-6-5-8-15(16)17/h5-6,8-11,19-21,29H,3-4,7,12-14H2,1-2H3,(H,33,34)(H3,27,28,35)
• InChIKey: ZIAMHLMDKUGYPX-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-(4-methoxynaphthalen-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-(4-methoxynaphthalen-1-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3695315) is 5-butyl-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-butyl-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-butyl-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 CCCCN1C(=O)C2C(c3ccc(OC)c4ccccc34)NC(CCCNC(N)=O)(C(=O)O)C2C1=O.

What is the InChIKey of 5-butyl-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 ZIAMHLMDKUGYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O6/c1-3-4-14-30-22(31)19-20(23(30)32)26(24(33)34,12-7-13-28-25(27)35)29-21(19)17-10-11-18(36-2)16-9-6-5-8-15(16)17/h5-6,8-11,19-21,29H,3-4,7,12-14H2,1-2H3,(H,33,34)(H3,27,28,35).

What are the key properties of 5-butyl-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-butyl-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 496.56 g/mol, XLogP of 2.17, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-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 3695315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).