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

C28H32N4O9 — CID 3704018

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

5-benzyl-3-[3-(carbamoylamino)propyl]-1-(3,5-dimethoxy-2-methoxycarbonylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3704018) has the molecular formula C28H32N4O9 and a molecular weight of 568.58 g/mol. Its IUPAC name is 5-benzyl-3-[3-(carbamoylamino)propyl]-1-(3,5-dimethoxy-2-methoxycarbonylphenyl)-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-(3,5-dimethoxy-2-methoxycarbonylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3704018
• Molecular Formula: C28H32N4O9
• Molecular Weight: 568.58 g/mol
• Exact Mass: 568.22
• IUPAC Name: 5-benzyl-3-[3-(carbamoylamino)propyl]-1-(3,5-dimethoxy-2-methoxycarbonylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: COC(=O)c1c(OC)cc(OC)cc1C1NC(CCCNC(N)=O)(C(=O)O)C2C(=O)N(Cc3ccccc3)C(=O)C12
• InChI: InChI=1S/C28H32N4O9/c1-39-16-12-17(19(25(35)41-3)18(13-16)40-2)22-20-21(28(31-22,26(36)37)10-7-11-30-27(29)38)24(34)32(23(20)33)14-15-8-5-4-6-9-15/h4-6,8-9,12-13,20-22,31H,7,10-11,14H2,1-3H3,(H,36,37)(H3,29,30,38)
• InChIKey: FOJAKMJAQCLRHQ-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 186.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.58
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-(3,5-dimethoxy-2-methoxycarbonylphenyl)-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-(3,5-dimethoxy-2-methoxycarbonylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3704018) is 5-benzyl-3-[3-(carbamoylamino)propyl]-1-(3,5-dimethoxy-2-methoxycarbonylphenyl)-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-(3,5-dimethoxy-2-methoxycarbonylphenyl)-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-(3,5-dimethoxy-2-methoxycarbonylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COC(=O)c1c(OC)cc(OC)cc1C1NC(CCCNC(N)=O)(C(=O)O)C2C(=O)N(Cc3ccccc3)C(=O)C12.

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

The InChIKey is FOJAKMJAQCLRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O9/c1-39-16-12-17(19(25(35)41-3)18(13-16)40-2)22-20-21(28(31-22,26(36)37)10-7-11-30-27(29)38)24(34)32(23(20)33)14-15-8-5-4-6-9-15/h4-6,8-9,12-13,20-22,31H,7,10-11,14H2,1-3H3,(H,36,37)(H3,29,30,38).

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

5-benzyl-3-[3-(carbamoylamino)propyl]-1-(3,5-dimethoxy-2-methoxycarbonylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 568.58 g/mol, XLogP of 1.21, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-3-[3-(carbamoylamino)propyl]-1-(3,5-dimethoxy-2-methoxycarbonylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3704018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).