dimethyl 5-[(2R)-2-(4-acetamidophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzene-1,3-dicarboxylate

C26H24N2O8 — CID 52909937

IUPACdimethyl 5-[(2R)-2-(4-acetamidophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(O)=C(C(=O)C3CC3)[C@H]2c2ccc(NC(C)=O)cc2)c1
InChIInChI=1S/C26H24N2O8/c1-13(29)27-18-8-6-14(7-9-18)21-20(22(30)15-4-5-15)23(31)24(32)28(21)19-11-16(25(33)35-2)10-17(12-19)26(34)36-3/h6-12,15,21,31H,4-5H2,1-3H3,(H,27,29)/t21-/m1/s1
InChIKeyKDSLLROINITBBC-OAQYLSRUSA-N
MW492.48 g/mol
LogP3.10
Rot. Bonds7

About dimethyl 5-[(2R)-2-(4-acetamidophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzene-1,3-dicarboxylate

dimethyl 5-[(2R)-2-(4-acetamidophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzene-1,3-dicarboxylate (PubChem CID 52909937) has the molecular formula C26H24N2O8 and a molecular weight of 492.48 g/mol. Its IUPAC name is dimethyl 5-[(2R)-2-(4-acetamidophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(2R)-2-(4-acetamidophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzene-1,3-dicarboxylate
PubChem CID52909937
Molecular FormulaC26H24N2O8
Molecular Weight492.48 g/mol
Exact Mass492.15
IUPAC Namedimethyl 5-[(2R)-2-(4-acetamidophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(O)=C(C(=O)C3CC3)[C@H]2c2ccc(NC(C)=O)cc2)c1
InChIInChI=1S/C26H24N2O8/c1-13(29)27-18-8-6-14(7-9-18)21-20(22(30)15-4-5-15)23(31)24(32)28(21)19-11-16(25(33)35-2)10-17(12-19)26(34)36-3/h6-12,15,21,31H,4-5H2,1-3H3,(H,27,29)/t21-/m1/s1
InChIKeyKDSLLROINITBBC-OAQYLSRUSA-N
XLogP3.10
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 5-[3-(cyclopropanecarbonyl)-2-(2,5-dimethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 51111373
4-[(2R)-1-[3,5-bis(methoxycarbonyl)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid
CID 52909941
methyl 3-[2-(4-acetamidophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 75617392
3-(cyclopropanecarbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-phenyl-2H-pyrrol-5-one
CID 43842667
methyl 4-hydroxy-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate
CID 54736162
dimethyl 5-acetamidobenzene-1,3-dicarboxylate
CID 610627
methyl 3-[4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108665703
methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(2-piperidin-1-ylethyl)-2H-pyrrol-2-yl]benzoate
CID 75792675
3-(cyclopropanecarbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 146023087
N-[3-[4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide
CID 108666130
methyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate
CID 108598620
N-[4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide
CID 108706519

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(2R)-2-(4-acetamidophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(2R)-2-(4-acetamidophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzene-1,3-dicarboxylate (CID 52909937) is dimethyl 5-[(2R)-2-(4-acetamidophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(2R)-2-(4-acetamidophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(2R)-2-(4-acetamidophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(O)=C(C(=O)C3CC3)[C@H]2c2ccc(NC(C)=O)cc2)c1.
What is the InChIKey of dimethyl 5-[(2R)-2-(4-acetamidophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzene-1,3-dicarboxylate?
The InChIKey is KDSLLROINITBBC-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H24N2O8/c1-13(29)27-18-8-6-14(7-9-18)21-20(22(30)15-4-5-15)23(31)24(32)28(21)19-11-16(25(33)35-2)10-17(12-19)26(34)36-3/h6-12,15,21,31H,4-5H2,1-3H3,(H,27,29)/t21-/m1/s1.
What are the key properties of dimethyl 5-[(2R)-2-(4-acetamidophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzene-1,3-dicarboxylate?
dimethyl 5-[(2R)-2-(4-acetamidophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 492.48 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(2R)-2-(4-acetamidophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 52909937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).