(2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide

C23H24N2O7 — CID 40911142

IUPAC(2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2CCC(=O)N2[C@@H]2OC(=O)c3c2ccc(OC)c3OC)cc1
InChIInChI=1S/C23H24N2O7/c1-29-14-6-4-13(5-7-14)12-24-21(27)16-9-11-18(26)25(16)22-15-8-10-17(30-2)20(31-3)19(15)23(28)32-22/h4-8,10,16,22H,9,11-12H2,1-3H3,(H,24,27)/t16-,22+/m0/s1
InChIKeyCGIPXYGWHXZFDV-KSFYIVLOSA-N
MW440.45 g/mol
LogP2.19
Rot. Bonds7

About (2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide

(2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 40911142) has the molecular formula C23H24N2O7 and a molecular weight of 440.45 g/mol. Its IUPAC name is (2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID40911142
Molecular FormulaC23H24N2O7
Molecular Weight440.45 g/mol
Exact Mass440.16
IUPAC Name(2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2CCC(=O)N2[C@@H]2OC(=O)c3c2ccc(OC)c3OC)cc1
InChIInChI=1S/C23H24N2O7/c1-29-14-6-4-13(5-7-14)12-24-21(27)16-9-11-18(26)25(16)22-15-8-10-17(30-2)20(31-3)19(15)23(28)32-22/h4-8,10,16,22H,9,11-12H2,1-3H3,(H,24,27)/t16-,22+/m0/s1
InChIKeyCGIPXYGWHXZFDV-KSFYIVLOSA-N
XLogP2.19
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(2-methylpropyl)-5-oxopyrrolidine-2-carboxamide
CID 7083681
(2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(3-methylbutyl)-5-oxopyrrolidine-2-carboxamide
CID 7084214
(2S)-N-cyclopentyl-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide
CID 7083769
(2S)-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxo-N-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 7083449
1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(4-methylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 3479437
(2S)-2-[[(2S)-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 6851438
(2S)-N-(2,5-dichlorophenyl)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide
CID 25426998
1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide
CID 3739993
(2S)-N-(4-bromo-2-fluorophenyl)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide
CID 40911157
(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide
CID 6568165
(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide
CID 40911259
N-(4-methoxyphenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
CID 3830441

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide (CID 40911142) is (2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide is COc1ccc(CNC(=O)[C@@H]2CCC(=O)N2[C@@H]2OC(=O)c3c2ccc(OC)c3OC)cc1.
What is the InChIKey of (2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is CGIPXYGWHXZFDV-KSFYIVLOSA-N. The full InChI is InChI=1S/C23H24N2O7/c1-29-14-6-4-13(5-7-14)12-24-21(27)16-9-11-18(26)25(16)22-15-8-10-17(30-2)20(31-3)19(15)23(28)32-22/h4-8,10,16,22H,9,11-12H2,1-3H3,(H,24,27)/t16-,22+/m0/s1.
What are the key properties of (2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide?
(2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 440.45 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 40911142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).