dimethyl (2S,5S)-2,5-dibenzoyl-1-cyclohexyl-2,5-dihydropyrrole-3,4-dicarboxylate

C28H29NO6 — CID 10504744

IUPACdimethyl (2S,5S)-2,5-dibenzoyl-1-cyclohexyl-2,5-dihydropyrrole-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H](C(=O)c2ccccc2)N(C2CCCCC2)[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C28H29NO6/c1-34-27(32)21-22(28(33)35-2)24(26(31)19-14-8-4-9-15-19)29(20-16-10-5-11-17-20)23(21)25(30)18-12-6-3-7-13-18/h3-4,6-9,12-15,20,23-24H,5,10-11,16-17H2,1-2H3/t23-,24-/m0/s1
InChIKeyYAAZKASFXBDEIH-ZEQRLZLVSA-N
MW475.54 g/mol
LogP3.78
Rot. Bonds7

About dimethyl (2S,5S)-2,5-dibenzoyl-1-cyclohexyl-2,5-dihydropyrrole-3,4-dicarboxylate

dimethyl (2S,5S)-2,5-dibenzoyl-1-cyclohexyl-2,5-dihydropyrrole-3,4-dicarboxylate (PubChem CID 10504744) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is dimethyl (2S,5S)-2,5-dibenzoyl-1-cyclohexyl-2,5-dihydropyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,5S)-2,5-dibenzoyl-1-cyclohexyl-2,5-dihydropyrrole-3,4-dicarboxylate
PubChem CID10504744
Molecular FormulaC28H29NO6
Molecular Weight475.54 g/mol
Exact Mass475.20
IUPAC Namedimethyl (2S,5S)-2,5-dibenzoyl-1-cyclohexyl-2,5-dihydropyrrole-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H](C(=O)c2ccccc2)N(C2CCCCC2)[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C28H29NO6/c1-34-27(32)21-22(28(33)35-2)24(26(31)19-14-8-4-9-15-19)29(20-16-10-5-11-17-20)23(21)25(30)18-12-6-3-7-13-18/h3-4,6-9,12-15,20,23-24H,5,10-11,16-17H2,1-2H3/t23-,24-/m0/s1
InChIKeyYAAZKASFXBDEIH-ZEQRLZLVSA-N
XLogP3.78
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl (2S,5S)-2,5-dibenzoyl-1-cyclohexyl-2,5-dihydropyrrole-3,4-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,5S)-2,5-dibenzoyl-1-cyclohexyl-2,5-dihydropyrrole-3,4-dicarboxylate?
The IUPAC name of dimethyl (2S,5S)-2,5-dibenzoyl-1-cyclohexyl-2,5-dihydropyrrole-3,4-dicarboxylate (CID 10504744) is dimethyl (2S,5S)-2,5-dibenzoyl-1-cyclohexyl-2,5-dihydropyrrole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (2S,5S)-2,5-dibenzoyl-1-cyclohexyl-2,5-dihydropyrrole-3,4-dicarboxylate?
The canonical SMILES for dimethyl (2S,5S)-2,5-dibenzoyl-1-cyclohexyl-2,5-dihydropyrrole-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@H](C(=O)c2ccccc2)N(C2CCCCC2)[C@@H]1C(=O)c1ccccc1.
What is the InChIKey of dimethyl (2S,5S)-2,5-dibenzoyl-1-cyclohexyl-2,5-dihydropyrrole-3,4-dicarboxylate?
The InChIKey is YAAZKASFXBDEIH-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H29NO6/c1-34-27(32)21-22(28(33)35-2)24(26(31)19-14-8-4-9-15-19)29(20-16-10-5-11-17-20)23(21)25(30)18-12-6-3-7-13-18/h3-4,6-9,12-15,20,23-24H,5,10-11,16-17H2,1-2H3/t23-,24-/m0/s1.
What are the key properties of dimethyl (2S,5S)-2,5-dibenzoyl-1-cyclohexyl-2,5-dihydropyrrole-3,4-dicarboxylate?
dimethyl (2S,5S)-2,5-dibenzoyl-1-cyclohexyl-2,5-dihydropyrrole-3,4-dicarboxylate has a molecular weight of 475.54 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,5S)-2,5-dibenzoyl-1-cyclohexyl-2,5-dihydropyrrole-3,4-dicarboxylate is sourced from PubChem (CID 10504744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).