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

C31H36N4O5 — CID 3368259

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

3-[3-(carbamoylamino)propyl]-5-cyclohexyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3368259) has the molecular formula C31H36N4O5 and a molecular weight of 544.65 g/mol. Its IUPAC name is 3-[3-(carbamoylamino)propyl]-5-cyclohexyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-(carbamoylamino)propyl]-5-cyclohexyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3368259
• Molecular Formula: C31H36N4O5
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.27
• IUPAC Name: 3-[3-(carbamoylamino)propyl]-5-cyclohexyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: NC(=O)NCCCC1(C(=O)O)NC(c2ccc(C=Cc3ccccc3)cc2)C2C(=O)N(C3CCCCC3)C(=O)C21
• InChI: InChI=1S/C31H36N4O5/c32-30(40)33-19-7-18-31(29(38)39)25-24(27(36)35(28(25)37)23-10-5-2-6-11-23)26(34-31)22-16-14-21(15-17-22)13-12-20-8-3-1-4-9-20/h1,3-4,8-9,12-17,23-26,34H,2,5-7,10-11,18-19H2,(H,38,39)(H3,32,33,40)
• InChIKey: AWPFEPSLQDKVDS-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 141.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	3.71
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[3-(carbamoylamino)propyl]-5-cyclohexyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3368259) is 3-[3-(carbamoylamino)propyl]-5-cyclohexyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 3-[3-(carbamoylamino)propyl]-5-cyclohexyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is NC(=O)NCCCC1(C(=O)O)NC(c2ccc(C=Cc3ccccc3)cc2)C2C(=O)N(C3CCCCC3)C(=O)C21.

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

The InChIKey is AWPFEPSLQDKVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O5/c32-30(40)33-19-7-18-31(29(38)39)25-24(27(36)35(28(25)37)23-10-5-2-6-11-23)26(34-31)22-16-14-21(15-17-22)13-12-20-8-3-1-4-9-20/h1,3-4,8-9,12-17,23-26,34H,2,5-7,10-11,18-19H2,(H,38,39)(H3,32,33,40).

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

3-[3-(carbamoylamino)propyl]-5-cyclohexyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 544.65 g/mol, XLogP of 3.71, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(carbamoylamino)propyl]-5-cyclohexyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3368259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).