5-benzyl-3-(carboxymethyl)-1-(2,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C24H24N2O6 — CID 3732783

IUPAC5-benzyl-3-(carboxymethyl)-1-(2,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1ccc(C)c(C2NC(CC(=O)O)(C(=O)O)C3C(=O)N(Cc4ccccc4)C(=O)C23)c1
InChIInChI=1S/C24H24N2O6/c1-13-8-9-14(2)16(10-13)20-18-19(24(25-20,23(31)32)11-17(27)28)22(30)26(21(18)29)12-15-6-4-3-5-7-15/h3-10,18-20,25H,11-12H2,1-2H3,(H,27,28)(H,31,32)
InChIKeyRCVSIYVWDPSIRW-UHFFFAOYSA-N
MW436.46 g/mol
LogP2.05
Rot. Bonds6

About 5-benzyl-3-(carboxymethyl)-1-(2,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-benzyl-3-(carboxymethyl)-1-(2,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3732783) has the molecular formula C24H24N2O6 and a molecular weight of 436.46 g/mol. Its IUPAC name is 5-benzyl-3-(carboxymethyl)-1-(2,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-3-(carboxymethyl)-1-(2,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3732783
Molecular FormulaC24H24N2O6
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Name5-benzyl-3-(carboxymethyl)-1-(2,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1ccc(C)c(C2NC(CC(=O)O)(C(=O)O)C3C(=O)N(Cc4ccccc4)C(=O)C23)c1
InChIInChI=1S/C24H24N2O6/c1-13-8-9-14(2)16(10-13)20-18-19(24(25-20,23(31)32)11-17(27)28)22(30)26(21(18)29)12-15-6-4-3-5-7-15/h3-10,18-20,25H,11-12H2,1-2H3,(H,27,28)(H,31,32)
InChIKeyRCVSIYVWDPSIRW-UHFFFAOYSA-N
XLogP2.05
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-benzyl-3-(carboxymethyl)-1-(2,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3522785
5-benzyl-3-(carboxymethyl)-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3736004
5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3735995
(1S,3S,3aR,6aS)-5-benzyl-3-(2-carboxyethyl)-1-(2,4-dihydroxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 124767464
5-benzyl-1-(2-methylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3789157
3,5-dibenzyl-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3770892
5-(2,6-diethylphenyl)-1-(2,5-dimethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5000052
(1R,3S,3aR,6aS)-5-benzyl-1-(2-hydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 7127424
3-(carboxymethyl)-5-[(9,10-dioxoanthracen-2-yl)methyl]-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3734881
(1S,3S,3aS,6aR)-5-benzyl-1-(5-bromo-2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 99980435
5-benzyl-1-(3,5-dichloro-2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4165550
(1R,3R,3aS,6aS)-5-benzyl-1-(2,4-dihydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 7282674

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(carboxymethyl)-1-(2,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-benzyl-3-(carboxymethyl)-1-(2,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3732783) is 5-benzyl-3-(carboxymethyl)-1-(2,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-benzyl-3-(carboxymethyl)-1-(2,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-benzyl-3-(carboxymethyl)-1-(2,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is Cc1ccc(C)c(C2NC(CC(=O)O)(C(=O)O)C3C(=O)N(Cc4ccccc4)C(=O)C23)c1.
What is the InChIKey of 5-benzyl-3-(carboxymethyl)-1-(2,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is RCVSIYVWDPSIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6/c1-13-8-9-14(2)16(10-13)20-18-19(24(25-20,23(31)32)11-17(27)28)22(30)26(21(18)29)12-15-6-4-3-5-7-15/h3-10,18-20,25H,11-12H2,1-2H3,(H,27,28)(H,31,32).
What are the key properties of 5-benzyl-3-(carboxymethyl)-1-(2,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-benzyl-3-(carboxymethyl)-1-(2,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 436.46 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(carboxymethyl)-1-(2,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3732783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).