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

C27H29NO5 — CID 10527403

IUPACdimethyl (2S,5S)-2-benzoyl-1-cyclohexyl-5-phenyl-2,5-dihydropyrrole-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H](c2ccccc2)N(C2CCCCC2)[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C27H29NO5/c1-32-26(30)21-22(27(31)33-2)24(25(29)19-14-8-4-9-15-19)28(20-16-10-5-11-17-20)23(21)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
InChIKeyPTBZEGFYCFPYBO-ZEQRLZLVSA-N
MW447.53 g/mol
LogP4.27
Rot. Bonds6

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

dimethyl (2S,5S)-2-benzoyl-1-cyclohexyl-5-phenyl-2,5-dihydropyrrole-3,4-dicarboxylate (PubChem CID 10527403) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is dimethyl (2S,5S)-2-benzoyl-1-cyclohexyl-5-phenyl-2,5-dihydropyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,5S)-2-benzoyl-1-cyclohexyl-5-phenyl-2,5-dihydropyrrole-3,4-dicarboxylate
PubChem CID10527403
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Namedimethyl (2S,5S)-2-benzoyl-1-cyclohexyl-5-phenyl-2,5-dihydropyrrole-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H](c2ccccc2)N(C2CCCCC2)[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C27H29NO5/c1-32-26(30)21-22(27(31)33-2)24(25(29)19-14-8-4-9-15-19)28(20-16-10-5-11-17-20)23(21)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
InChIKeyPTBZEGFYCFPYBO-ZEQRLZLVSA-N
XLogP4.27
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,5S)-2-benzoyl-1-cyclohexyl-5-phenyl-2,5-dihydropyrrole-3,4-dicarboxylate?
The IUPAC name of dimethyl (2S,5S)-2-benzoyl-1-cyclohexyl-5-phenyl-2,5-dihydropyrrole-3,4-dicarboxylate (CID 10527403) is dimethyl (2S,5S)-2-benzoyl-1-cyclohexyl-5-phenyl-2,5-dihydropyrrole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (2S,5S)-2-benzoyl-1-cyclohexyl-5-phenyl-2,5-dihydropyrrole-3,4-dicarboxylate?
The canonical SMILES for dimethyl (2S,5S)-2-benzoyl-1-cyclohexyl-5-phenyl-2,5-dihydropyrrole-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@H](c2ccccc2)N(C2CCCCC2)[C@@H]1C(=O)c1ccccc1.
What is the InChIKey of dimethyl (2S,5S)-2-benzoyl-1-cyclohexyl-5-phenyl-2,5-dihydropyrrole-3,4-dicarboxylate?
The InChIKey is PTBZEGFYCFPYBO-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H29NO5/c1-32-26(30)21-22(27(31)33-2)24(25(29)19-14-8-4-9-15-19)28(20-16-10-5-11-17-20)23(21)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-benzoyl-1-cyclohexyl-5-phenyl-2,5-dihydropyrrole-3,4-dicarboxylate?
dimethyl (2S,5S)-2-benzoyl-1-cyclohexyl-5-phenyl-2,5-dihydropyrrole-3,4-dicarboxylate has a molecular weight of 447.53 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,5S)-2-benzoyl-1-cyclohexyl-5-phenyl-2,5-dihydropyrrole-3,4-dicarboxylate is sourced from PubChem (CID 10527403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).