dimethyl (2S,3R)-3-(4-methylphenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate

C27H25NO4 — CID 102287964

IUPACdimethyl (2S,3R)-3-(4-methylphenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate
SMILESCOC(=O)C1=C[C@H](c2ccc(C)cc2)[C@@](C(=O)OC)(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C27H25NO4/c1-19-14-16-20(17-15-19)23-18-24(25(29)31-2)28(22-12-8-5-9-13-22)27(23,26(30)32-3)21-10-6-4-7-11-21/h4-18,23H,1-3H3/t23-,27-/m1/s1
InChIKeyGKNPSOLTBSXQBO-YIXXDRMTSA-N
MW427.50 g/mol
LogP4.72
Rot. Bonds5

About dimethyl (2S,3R)-3-(4-methylphenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate

dimethyl (2S,3R)-3-(4-methylphenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate (PubChem CID 102287964) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is dimethyl (2S,3R)-3-(4-methylphenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3R)-3-(4-methylphenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate
PubChem CID102287964
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Namedimethyl (2S,3R)-3-(4-methylphenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate
SMILESCOC(=O)C1=C[C@H](c2ccc(C)cc2)[C@@](C(=O)OC)(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C27H25NO4/c1-19-14-16-20(17-15-19)23-18-24(25(29)31-2)28(22-12-8-5-9-13-22)27(23,26(30)32-3)21-10-6-4-7-11-21/h4-18,23H,1-3H3/t23-,27-/m1/s1
InChIKeyGKNPSOLTBSXQBO-YIXXDRMTSA-N
XLogP4.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl (2S,3R)-3-(4-methylphenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate 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 dimethyl (2S,3R)-3-(4-methylphenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate?
The IUPAC name of dimethyl (2S,3R)-3-(4-methylphenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate (CID 102287964) is dimethyl (2S,3R)-3-(4-methylphenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3R)-3-(4-methylphenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate?
The canonical SMILES for dimethyl (2S,3R)-3-(4-methylphenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate is COC(=O)C1=C[C@H](c2ccc(C)cc2)[C@@](C(=O)OC)(c2ccccc2)N1c1ccccc1.
What is the InChIKey of dimethyl (2S,3R)-3-(4-methylphenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate?
The InChIKey is GKNPSOLTBSXQBO-YIXXDRMTSA-N. The full InChI is InChI=1S/C27H25NO4/c1-19-14-16-20(17-15-19)23-18-24(25(29)31-2)28(22-12-8-5-9-13-22)27(23,26(30)32-3)21-10-6-4-7-11-21/h4-18,23H,1-3H3/t23-,27-/m1/s1.
What are the key properties of dimethyl (2S,3R)-3-(4-methylphenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate?
dimethyl (2S,3R)-3-(4-methylphenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate has a molecular weight of 427.50 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3R)-3-(4-methylphenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 102287964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).