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

C26H31N5O5 — CID 3703909

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

5-benzyl-3-[3-(carbamoylamino)propyl]-1-[4-(dimethylamino)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3703909) has the molecular formula C26H31N5O5 and a molecular weight of 493.56 g/mol. Its IUPAC name is 5-benzyl-3-[3-(carbamoylamino)propyl]-1-[4-(dimethylamino)phenyl]-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-[4-(dimethylamino)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3703909
• Molecular Formula: C26H31N5O5
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.23
• IUPAC Name: 5-benzyl-3-[3-(carbamoylamino)propyl]-1-[4-(dimethylamino)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CN(C)c1ccc(C2NC(CCCNC(N)=O)(C(=O)O)C3C(=O)N(Cc4ccccc4)C(=O)C23)cc1
• InChI: InChI=1S/C26H31N5O5/c1-30(2)18-11-9-17(10-12-18)21-19-20(26(29-21,24(34)35)13-6-14-28-25(27)36)23(33)31(22(19)32)15-16-7-4-3-5-8-16/h3-5,7-12,19-21,29H,6,13-15H2,1-2H3,(H,34,35)(H3,27,28,36)
• InChIKey: XOMYOEKSXOQKQE-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 145.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[4-(dimethylamino)phenyl]-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-[4-(dimethylamino)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3703909) is 5-benzyl-3-[3-(carbamoylamino)propyl]-1-[4-(dimethylamino)phenyl]-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-[4-(dimethylamino)phenyl]-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-[4-(dimethylamino)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CN(C)c1ccc(C2NC(CCCNC(N)=O)(C(=O)O)C3C(=O)N(Cc4ccccc4)C(=O)C23)cc1.

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

The InChIKey is XOMYOEKSXOQKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5/c1-30(2)18-11-9-17(10-12-18)21-19-20(26(29-21,24(34)35)13-6-14-28-25(27)36)23(33)31(22(19)32)15-16-7-4-3-5-8-16/h3-5,7-12,19-21,29H,6,13-15H2,1-2H3,(H,34,35)(H3,27,28,36).

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

5-benzyl-3-[3-(carbamoylamino)propyl]-1-[4-(dimethylamino)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 493.56 g/mol, XLogP of 1.47, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-3-[3-(carbamoylamino)propyl]-1-[4-(dimethylamino)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3703909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).