4-[(2R)-1-[3,5-bis(methoxycarbonyl)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid

C25H23NO9 — CID 52909941

IUPAC4-[(2R)-1-[3,5-bis(methoxycarbonyl)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid
SMILESCOC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(O)=C(C(=O)C(C)C)[C@H]2c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C25H23NO9/c1-12(2)20(27)18-19(13-5-7-14(8-6-13)23(30)31)26(22(29)21(18)28)17-10-15(24(32)34-3)9-16(11-17)25(33)35-4/h5-12,19,28H,1-4H3,(H,30,31)/t19-/m1/s1
InChIKeyYBQQKSUZOAPMFL-LJQANCHMSA-N
MW481.46 g/mol
LogP3.08
Rot. Bonds7

About 4-[(2R)-1-[3,5-bis(methoxycarbonyl)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid

4-[(2R)-1-[3,5-bis(methoxycarbonyl)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid (PubChem CID 52909941) has the molecular formula C25H23NO9 and a molecular weight of 481.46 g/mol. Its IUPAC name is 4-[(2R)-1-[3,5-bis(methoxycarbonyl)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2R)-1-[3,5-bis(methoxycarbonyl)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid
PubChem CID52909941
Molecular FormulaC25H23NO9
Molecular Weight481.46 g/mol
Exact Mass481.14
IUPAC Name4-[(2R)-1-[3,5-bis(methoxycarbonyl)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid
SMILESCOC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(O)=C(C(=O)C(C)C)[C@H]2c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C25H23NO9/c1-12(2)20(27)18-19(13-5-7-14(8-6-13)23(30)31)26(22(29)21(18)28)17-10-15(24(32)34-3)9-16(11-17)25(33)35-4/h5-12,19,28H,1-4H3,(H,30,31)/t19-/m1/s1
InChIKeyYBQQKSUZOAPMFL-LJQANCHMSA-N
XLogP3.08
TPSA147.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.46
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 5-[(2R)-2-(4-acetamidophenyl)-3-(cyclopropanecarbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 52909937
methyl 3-[2-(furan-2-yl)-4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108607522
propan-2-yl 4-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2-pyridin-4-yl-2H-pyrrol-1-yl]benzoate
CID 108674027
methyl 4-hydroxy-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate
CID 54736162
2-(4-ethoxyphenyl)-4-hydroxy-3-(2-methylpropanoyl)-1-phenyl-2H-pyrrol-5-one
CID 108594942
1-(3,4-difluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-phenyl-2H-pyrrol-5-one
CID 108638037
methyl 3-[4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108665703
N-[3-[2-(4-ethylphenyl)-4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide
CID 108683827
2-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108676636
1-(3,4-diethoxyphenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-phenyl-2H-pyrrol-5-one
CID 108677854
4-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)benzoic acid
CID 666307
dimethyl 5-[3-(cyclopropanecarbonyl)-2-(2,5-dimethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 51111373

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-1-[3,5-bis(methoxycarbonyl)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid?
The IUPAC name of 4-[(2R)-1-[3,5-bis(methoxycarbonyl)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid (CID 52909941) is 4-[(2R)-1-[3,5-bis(methoxycarbonyl)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2R)-1-[3,5-bis(methoxycarbonyl)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid?
The canonical SMILES for 4-[(2R)-1-[3,5-bis(methoxycarbonyl)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid is COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(O)=C(C(=O)C(C)C)[C@H]2c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[(2R)-1-[3,5-bis(methoxycarbonyl)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid?
The InChIKey is YBQQKSUZOAPMFL-LJQANCHMSA-N. The full InChI is InChI=1S/C25H23NO9/c1-12(2)20(27)18-19(13-5-7-14(8-6-13)23(30)31)26(22(29)21(18)28)17-10-15(24(32)34-3)9-16(11-17)25(33)35-4/h5-12,19,28H,1-4H3,(H,30,31)/t19-/m1/s1.
What are the key properties of 4-[(2R)-1-[3,5-bis(methoxycarbonyl)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid?
4-[(2R)-1-[3,5-bis(methoxycarbonyl)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid has a molecular weight of 481.46 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-1-[3,5-bis(methoxycarbonyl)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid is sourced from PubChem (CID 52909941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).