5-benzyl-3-butan-2-yl-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C23H25N3O4 — CID 3375322

IUPAC5-benzyl-3-butan-2-yl-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCC(C)C1(C(=O)O)NC(c2ccccn2)C2C(=O)N(Cc3ccccc3)C(=O)C21
InChIInChI=1S/C23H25N3O4/c1-3-14(2)23(22(29)30)18-17(19(25-23)16-11-7-8-12-24-16)20(27)26(21(18)28)13-15-9-5-4-6-10-15/h4-12,14,17-19,25H,3,13H2,1-2H3,(H,29,30)
InChIKeyXZKPACXFWSUHEV-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.40
Rot. Bonds6

About 5-benzyl-3-butan-2-yl-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-benzyl-3-butan-2-yl-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3375322) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 5-benzyl-3-butan-2-yl-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-3-butan-2-yl-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3375322
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name5-benzyl-3-butan-2-yl-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCC(C)C1(C(=O)O)NC(c2ccccn2)C2C(=O)N(Cc3ccccc3)C(=O)C21
InChIInChI=1S/C23H25N3O4/c1-3-14(2)23(22(29)30)18-17(19(25-23)16-11-7-8-12-24-16)20(27)26(21(18)28)13-15-9-5-4-6-10-15/h4-12,14,17-19,25H,3,13H2,1-2H3,(H,29,30)
InChIKeyXZKPACXFWSUHEV-UHFFFAOYSA-N
XLogP2.40
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

pyrid-2-ylmethyl-Gly-Gln-Cha-Asp-Leu-Phe-OH
CID 166627772
2-{[1-(2-Mercapto-3-methyl-butyrylamino)-cyclopentanecarbonyl]-amino}-3-(6-phenyl-pyridin-3-yl)-propionic acid
CID 44334306
(1S,3R,3aS,6aR)-5-benzyl-1'-[(1-methylpyrrol-2-yl)methyl]-1-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid
CID 46904541
(1S,3R,3aS,6aR)-5-ethyl-1-(4-methylphenyl)-1'-[(1-methylpyrrol-2-yl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid
CID 46904581
(1S,3R,3aS,6aR)-5-benzyl-1-(4-methylphenyl)-1'-[(1-methylpyrrol-2-yl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid
CID 46904601
(1S,3R,3aS,6aR)-5-methyl-1'-[(1-methylpyrrol-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid
CID 46904679
methyl (3S,3'R,5'S)-5'-(2-methylpropyl)-2-oxo-1'-(pyridine-2-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate
CID 137651416
(2S,4S)-1-(2,2-diphenylacetyl)-4-(methyl(3-pyridinyl)-propyl)amino)pyrrolidine-2-carboxylic acid
CID 138374620
(1S,3R,3aS,6aR)-5-methyl-1-(4-methylphenyl)-1'-[(1-methylpyrrol-2-yl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid
CID 46904561
(1S,3R,3aS,6aR)-5-ethyl-1'-[(1-methylpyrrol-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid
CID 46904699
(1S,3R,3aS,6aR)-5-benzyl-1'-[(1-methylpyrrol-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid
CID 46904721
(2S*,4S*,5R*)-1,2-dimethyl-5-phenyl-4-{[(pyridin-2-ylmethyl)amino]carbonyl}pyrrolidine-2-carboxylic acid
CID 56740694

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-butan-2-yl-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-benzyl-3-butan-2-yl-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3375322) is 5-benzyl-3-butan-2-yl-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-benzyl-3-butan-2-yl-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-benzyl-3-butan-2-yl-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCC(C)C1(C(=O)O)NC(c2ccccn2)C2C(=O)N(Cc3ccccc3)C(=O)C21.
What is the InChIKey of 5-benzyl-3-butan-2-yl-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is XZKPACXFWSUHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-3-14(2)23(22(29)30)18-17(19(25-23)16-11-7-8-12-24-16)20(27)26(21(18)28)13-15-9-5-4-6-10-15/h4-12,14,17-19,25H,3,13H2,1-2H3,(H,29,30).
What are the key properties of 5-benzyl-3-butan-2-yl-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-benzyl-3-butan-2-yl-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 407.47 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-butan-2-yl-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3375322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).