(1S,3S,3aS,6aR)-5-benzyl-1-(2-hydroxy-5-methoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C24H26N2O6 — CID 99737035

IUPAC(1S,3S,3aS,6aR)-5-benzyl-1-(2-hydroxy-5-methoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCC[C@]1(C(=O)O)N[C@H](c2cc(OC)ccc2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C24H26N2O6/c1-3-11-24(23(30)31)19-18(20(25-24)16-12-15(32-2)9-10-17(16)27)21(28)26(22(19)29)13-14-7-5-4-6-8-14/h4-10,12,18-20,25,27H,3,11,13H2,1-2H3,(H,30,31)/t18-,19-,20-,24+/m1/s1
InChIKeyUGJJHDCNDKZJEW-FIXDAVPBSA-N
MW438.48 g/mol
LogP2.47
Rot. Bonds7

About (1S,3S,3aS,6aR)-5-benzyl-1-(2-hydroxy-5-methoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

(1S,3S,3aS,6aR)-5-benzyl-1-(2-hydroxy-5-methoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 99737035) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is (1S,3S,3aS,6aR)-5-benzyl-1-(2-hydroxy-5-methoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,3aS,6aR)-5-benzyl-1-(2-hydroxy-5-methoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID99737035
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Name(1S,3S,3aS,6aR)-5-benzyl-1-(2-hydroxy-5-methoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCC[C@]1(C(=O)O)N[C@H](c2cc(OC)ccc2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C24H26N2O6/c1-3-11-24(23(30)31)19-18(20(25-24)16-12-15(32-2)9-10-17(16)27)21(28)26(22(19)29)13-14-7-5-4-6-8-14/h4-10,12,18-20,25,27H,3,11,13H2,1-2H3,(H,30,31)/t18-,19-,20-,24+/m1/s1
InChIKeyUGJJHDCNDKZJEW-FIXDAVPBSA-N
XLogP2.47
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,3S,3aS,6aR)-5-benzyl-1-(2-hydroxy-5-methoxyphenyl)-4,6-dioxo-3-propyl-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

Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aS,6aR)-5-benzyl-1-(2-hydroxy-5-methoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of (1S,3S,3aS,6aR)-5-benzyl-1-(2-hydroxy-5-methoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 99737035) is (1S,3S,3aS,6aR)-5-benzyl-1-(2-hydroxy-5-methoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for (1S,3S,3aS,6aR)-5-benzyl-1-(2-hydroxy-5-methoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for (1S,3S,3aS,6aR)-5-benzyl-1-(2-hydroxy-5-methoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCC[C@]1(C(=O)O)N[C@H](c2cc(OC)ccc2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21.
What is the InChIKey of (1S,3S,3aS,6aR)-5-benzyl-1-(2-hydroxy-5-methoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is UGJJHDCNDKZJEW-FIXDAVPBSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-3-11-24(23(30)31)19-18(20(25-24)16-12-15(32-2)9-10-17(16)27)21(28)26(22(19)29)13-14-7-5-4-6-8-14/h4-10,12,18-20,25,27H,3,11,13H2,1-2H3,(H,30,31)/t18-,19-,20-,24+/m1/s1.
What are the key properties of (1S,3S,3aS,6aR)-5-benzyl-1-(2-hydroxy-5-methoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
(1S,3S,3aS,6aR)-5-benzyl-1-(2-hydroxy-5-methoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 438.48 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,3aS,6aR)-5-benzyl-1-(2-hydroxy-5-methoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 99737035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).