4-[(1R,3S,3aR,6aS)-3-methoxycarbonyl-3-(2-methylpropyl)-4,6-dioxo-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]benzoic acid

C28H32N2O9 — CID 101159356

About 4-[(1R,3S,3aR,6aS)-3-methoxycarbonyl-3-(2-methylpropyl)-4,6-dioxo-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]benzoic acid

4-[(1R,3S,3aR,6aS)-3-methoxycarbonyl-3-(2-methylpropyl)-4,6-dioxo-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]benzoic acid (PubChem CID 101159356) has the molecular formula C28H32N2O9 and a molecular weight of 540.57 g/mol. Its IUPAC name is 4-[(1R,3S,3aR,6aS)-3-methoxycarbonyl-3-(2-methylpropyl)-4,6-dioxo-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R,3S,3aR,6aS)-3-methoxycarbonyl-3-(2-methylpropyl)-4,6-dioxo-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]benzoic acid
• PubChem CID: 101159356
• Molecular Formula: C28H32N2O9
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.21
• IUPAC Name: 4-[(1R,3S,3aR,6aS)-3-methoxycarbonyl-3-(2-methylpropyl)-4,6-dioxo-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]benzoic acid
• SMILES: COC(=O)[C@@]1(CC(C)C)N[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)N(c3ccc(C(=O)O)cc3)C(=O)[C@H]21
• InChI: InChI=1S/C28H32N2O9/c1-14(2)13-28(27(35)39-6)21-20(22(29-28)16-11-18(36-3)23(38-5)19(12-16)37-4)24(31)30(25(21)32)17-9-7-15(8-10-17)26(33)34/h7-12,14,20-22,29H,13H2,1-6H3,(H,33,34)/t20-,21-,22-,28-/m0/s1
• InChIKey: FWDUYAVNFRKLFK-STFWXSJUSA-N
• XLogP: 2.82
• TPSA: 140.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.57
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3S,3aR,6aS)-3-methoxycarbonyl-3-(2-methylpropyl)-4,6-dioxo-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]benzoic acid?

The IUPAC name of 4-[(1R,3S,3aR,6aS)-3-methoxycarbonyl-3-(2-methylpropyl)-4,6-dioxo-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]benzoic acid (CID 101159356) is 4-[(1R,3S,3aR,6aS)-3-methoxycarbonyl-3-(2-methylpropyl)-4,6-dioxo-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]benzoic acid.

What is the SMILES notation for 4-[(1R,3S,3aR,6aS)-3-methoxycarbonyl-3-(2-methylpropyl)-4,6-dioxo-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]benzoic acid?

The canonical SMILES for 4-[(1R,3S,3aR,6aS)-3-methoxycarbonyl-3-(2-methylpropyl)-4,6-dioxo-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]benzoic acid is COC(=O)[C@@]1(CC(C)C)N[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)N(c3ccc(C(=O)O)cc3)C(=O)[C@H]21.

What is the InChIKey of 4-[(1R,3S,3aR,6aS)-3-methoxycarbonyl-3-(2-methylpropyl)-4,6-dioxo-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]benzoic acid?

The InChIKey is FWDUYAVNFRKLFK-STFWXSJUSA-N. The full InChI is InChI=1S/C28H32N2O9/c1-14(2)13-28(27(35)39-6)21-20(22(29-28)16-11-18(36-3)23(38-5)19(12-16)37-4)24(31)30(25(21)32)17-9-7-15(8-10-17)26(33)34/h7-12,14,20-22,29H,13H2,1-6H3,(H,33,34)/t20-,21-,22-,28-/m0/s1.

What are the key properties of 4-[(1R,3S,3aR,6aS)-3-methoxycarbonyl-3-(2-methylpropyl)-4,6-dioxo-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]benzoic acid?

4-[(1R,3S,3aR,6aS)-3-methoxycarbonyl-3-(2-methylpropyl)-4,6-dioxo-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]benzoic acid has a molecular weight of 540.57 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,3S,3aR,6aS)-3-methoxycarbonyl-3-(2-methylpropyl)-4,6-dioxo-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]benzoic acid is sourced from PubChem (CID 101159356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).