5-O-tert-butyl 3-O-methyl (5S)-1-(4-tert-butylbenzoyl)-5-(2-methylpropyl)-2H-pyrrole-3,5-dicarboxylate

C26H37NO5 — CID 163452451

IUPAC5-O-tert-butyl 3-O-methyl (5S)-1-(4-tert-butylbenzoyl)-5-(2-methylpropyl)-2H-pyrrole-3,5-dicarboxylate
SMILESCOC(=O)C1=C[C@@](CC(C)C)(C(=O)OC(C)(C)C)N(C(=O)c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C26H37NO5/c1-17(2)14-26(23(30)32-25(6,7)8)15-19(22(29)31-9)16-27(26)21(28)18-10-12-20(13-11-18)24(3,4)5/h10-13,15,17H,14,16H2,1-9H3/t26-/m0/s1
InChIKeyBHRVPPWJUJCYAE-SANMLTNESA-N
MW443.58 g/mol
LogP4.67
Rot. Bonds5

About 5-O-tert-butyl 3-O-methyl (5S)-1-(4-tert-butylbenzoyl)-5-(2-methylpropyl)-2H-pyrrole-3,5-dicarboxylate

5-O-tert-butyl 3-O-methyl (5S)-1-(4-tert-butylbenzoyl)-5-(2-methylpropyl)-2H-pyrrole-3,5-dicarboxylate (PubChem CID 163452451) has the molecular formula C26H37NO5 and a molecular weight of 443.58 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O-methyl (5S)-1-(4-tert-butylbenzoyl)-5-(2-methylpropyl)-2H-pyrrole-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O-methyl (5S)-1-(4-tert-butylbenzoyl)-5-(2-methylpropyl)-2H-pyrrole-3,5-dicarboxylate
PubChem CID163452451
Molecular FormulaC26H37NO5
Molecular Weight443.58 g/mol
Exact Mass443.27
IUPAC Name5-O-tert-butyl 3-O-methyl (5S)-1-(4-tert-butylbenzoyl)-5-(2-methylpropyl)-2H-pyrrole-3,5-dicarboxylate
SMILESCOC(=O)C1=C[C@@](CC(C)C)(C(=O)OC(C)(C)C)N(C(=O)c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C26H37NO5/c1-17(2)14-26(23(30)32-25(6,7)8)15-19(22(29)31-9)16-27(26)21(28)18-10-12-20(13-11-18)24(3,4)5/h10-13,15,17H,14,16H2,1-9H3/t26-/m0/s1
InChIKeyBHRVPPWJUJCYAE-SANMLTNESA-N
XLogP4.67
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O-methyl (5S)-1-(4-tert-butylbenzoyl)-5-(2-methylpropyl)-2H-pyrrole-3,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O-methyl (5S)-1-(4-tert-butylbenzoyl)-5-(2-methylpropyl)-2H-pyrrole-3,5-dicarboxylate (CID 163452451) is 5-O-tert-butyl 3-O-methyl (5S)-1-(4-tert-butylbenzoyl)-5-(2-methylpropyl)-2H-pyrrole-3,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3-O-methyl (5S)-1-(4-tert-butylbenzoyl)-5-(2-methylpropyl)-2H-pyrrole-3,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O-methyl (5S)-1-(4-tert-butylbenzoyl)-5-(2-methylpropyl)-2H-pyrrole-3,5-dicarboxylate is COC(=O)C1=C[C@@](CC(C)C)(C(=O)OC(C)(C)C)N(C(=O)c2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of 5-O-tert-butyl 3-O-methyl (5S)-1-(4-tert-butylbenzoyl)-5-(2-methylpropyl)-2H-pyrrole-3,5-dicarboxylate?
The InChIKey is BHRVPPWJUJCYAE-SANMLTNESA-N. The full InChI is InChI=1S/C26H37NO5/c1-17(2)14-26(23(30)32-25(6,7)8)15-19(22(29)31-9)16-27(26)21(28)18-10-12-20(13-11-18)24(3,4)5/h10-13,15,17H,14,16H2,1-9H3/t26-/m0/s1.
What are the key properties of 5-O-tert-butyl 3-O-methyl (5S)-1-(4-tert-butylbenzoyl)-5-(2-methylpropyl)-2H-pyrrole-3,5-dicarboxylate?
5-O-tert-butyl 3-O-methyl (5S)-1-(4-tert-butylbenzoyl)-5-(2-methylpropyl)-2H-pyrrole-3,5-dicarboxylate has a molecular weight of 443.58 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 3-O-methyl (5S)-1-(4-tert-butylbenzoyl)-5-(2-methylpropyl)-2H-pyrrole-3,5-dicarboxylate is sourced from PubChem (CID 163452451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).