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

C30H26N2O6 — CID 3522785

IUPAC5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C(O)CC1(C(=O)O)NC(c2ccc(C=Cc3ccccc3)cc2)C2C(=O)N(Cc3ccccc3)C(=O)C21
InChIInChI=1S/C30H26N2O6/c33-23(34)17-30(29(37)38)25-24(27(35)32(28(25)36)18-21-9-5-2-6-10-21)26(31-30)22-15-13-20(14-16-22)12-11-19-7-3-1-4-8-19/h1-16,24-26,31H,17-18H2,(H,33,34)(H,37,38)
InChIKeyLGOOVHBBFVNBQL-UHFFFAOYSA-N
MW510.55 g/mol
LogP3.60
Rot. Bonds8

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

5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3522785) has the molecular formula C30H26N2O6 and a molecular weight of 510.55 g/mol. Its IUPAC name is 5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3522785
Molecular FormulaC30H26N2O6
Molecular Weight510.55 g/mol
Exact Mass510.18
IUPAC Name5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C(O)CC1(C(=O)O)NC(c2ccc(C=Cc3ccccc3)cc2)C2C(=O)N(Cc3ccccc3)C(=O)C21
InChIInChI=1S/C30H26N2O6/c33-23(34)17-30(29(37)38)25-24(27(35)32(28(25)36)18-21-9-5-2-6-10-21)26(31-30)22-15-13-20(14-16-22)12-11-19-7-3-1-4-8-19/h1-16,24-26,31H,17-18H2,(H,33,34)(H,37,38)
InChIKeyLGOOVHBBFVNBQL-UHFFFAOYSA-N
XLogP3.60
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 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) is 5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-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-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C(O)CC1(C(=O)O)NC(c2ccc(C=Cc3ccccc3)cc2)C2C(=O)N(Cc3ccccc3)C(=O)C21.
What is the InChIKey of 5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is LGOOVHBBFVNBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O6/c33-23(34)17-30(29(37)38)25-24(27(35)32(28(25)36)18-21-9-5-2-6-10-21)26(31-30)22-15-13-20(14-16-22)12-11-19-7-3-1-4-8-19/h1-16,24-26,31H,17-18H2,(H,33,34)(H,37,38).
What are the key properties of 5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 510.55 g/mol, XLogP of 3.60, 8 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-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3522785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).