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

C24H22N2O6 — CID 3735995

IUPAC5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C(O)CC1(C(=O)O)NC(C=Cc2ccccc2)C2C(=O)N(Cc3ccccc3)C(=O)C21
InChIInChI=1S/C24H22N2O6/c27-18(28)13-24(23(31)32)20-19(17(25-24)12-11-15-7-3-1-4-8-15)21(29)26(22(20)30)14-16-9-5-2-6-10-16/h1-12,17,19-20,25H,13-14H2,(H,27,28)(H,31,32)
InChIKeyYKVJOFZAMSWIFJ-UHFFFAOYSA-N
MW434.45 g/mol
LogP1.77
Rot. Bonds7

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

5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3735995) has the molecular formula C24H22N2O6 and a molecular weight of 434.45 g/mol. Its IUPAC name is 5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3735995
Molecular FormulaC24H22N2O6
Molecular Weight434.45 g/mol
Exact Mass434.15
IUPAC Name5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C(O)CC1(C(=O)O)NC(C=Cc2ccccc2)C2C(=O)N(Cc3ccccc3)C(=O)C21
InChIInChI=1S/C24H22N2O6/c27-18(28)13-24(23(31)32)20-19(17(25-24)12-11-15-7-3-1-4-8-15)21(29)26(22(20)30)14-16-9-5-2-6-10-16/h1-12,17,19-20,25H,13-14H2,(H,27,28)(H,31,32)
InChIKeyYKVJOFZAMSWIFJ-UHFFFAOYSA-N
XLogP1.77
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-(2-phenylethenyl)-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-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3540204
3-benzyl-5-butyl-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3500544
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
5-benzyl-3-(carboxymethyl)-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3736004
3-(carboxymethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3871259
5-benzyl-3-(cyclohexylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5019796
5-benzyl-4,6-dioxo-3-phenyl-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3271081
3-(carboxymethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-(2-pyridin-2-ylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3871244
3-(carboxymethyl)-5-oct-3-enyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3871242
5-benzyl-3-(1-hydroxyethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3744558
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

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3735995) is 5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C(O)CC1(C(=O)O)NC(C=Cc2ccccc2)C2C(=O)N(Cc3ccccc3)C(=O)C21.
What is the InChIKey of 5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is YKVJOFZAMSWIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O6/c27-18(28)13-24(23(31)32)20-19(17(25-24)12-11-15-7-3-1-4-8-15)21(29)26(22(20)30)14-16-9-5-2-6-10-16/h1-12,17,19-20,25H,13-14H2,(H,27,28)(H,31,32).
What are the key properties of 5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 434.45 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3735995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).