(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

C23H22N2O8 — CID 124767464

IUPAC(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
SMILESO=C(O)CC[C@]1(C(=O)O)N[C@H](c2ccc(O)cc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C23H22N2O8/c26-13-6-7-14(15(27)10-13)19-17-18(23(24-19,22(32)33)9-8-16(28)29)21(31)25(20(17)30)11-12-4-2-1-3-5-12/h1-7,10,17-19,24,26-27H,8-9,11H2,(H,28,29)(H,32,33)/t17-,18-,19+,23-/m0/s1
InChIKeyPMPVVVIIXMDOEB-XWQURZDVSA-N
MW454.44 g/mol
LogP1.23
Rot. Bonds7

About (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

(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 (PubChem CID 124767464) has the molecular formula C23H22N2O8 and a molecular weight of 454.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124767464
Molecular FormulaC23H22N2O8
Molecular Weight454.44 g/mol
Exact Mass454.14
IUPAC Name(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
SMILESO=C(O)CC[C@]1(C(=O)O)N[C@H](c2ccc(O)cc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C23H22N2O8/c26-13-6-7-14(15(27)10-13)19-17-18(23(24-19,22(32)33)9-8-16(28)29)21(31)25(20(17)30)11-12-4-2-1-3-5-12/h1-7,10,17-19,24,26-27H,8-9,11H2,(H,28,29)(H,32,33)/t17-,18-,19+,23-/m0/s1
InChIKeyPMPVVVIIXMDOEB-XWQURZDVSA-N
XLogP1.23
TPSA164.47 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 51.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 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

(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
(1R,3S,3aS,6aR)-5-benzyl-1-(2-hydroxy-4-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 124821109
(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
(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
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
(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
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-benzyl-3-[3-(carbamoylamino)propyl]-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3689927
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,3S,3aS,6aR)-5-benzyl-1-(5-chloro-2-hydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 1260048
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)CC[C@]1(C(=O)O)N[C@H](c2ccc(O)cc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21.
What is the InChIKey of (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?
The InChIKey is PMPVVVIIXMDOEB-XWQURZDVSA-N. The full InChI is InChI=1S/C23H22N2O8/c26-13-6-7-14(15(27)10-13)19-17-18(23(24-19,22(32)33)9-8-16(28)29)21(31)25(20(17)30)11-12-4-2-1-3-5-12/h1-7,10,17-19,24,26-27H,8-9,11H2,(H,28,29)(H,32,33)/t17-,18-,19+,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 454.44 g/mol, XLogP of 1.23, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124767464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).