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

C19H24N2O6 — CID 7083681

IUPAC(2S)-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(2-methylpropyl)-5-oxopyrrolidine-2-carboxamide
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@H]1C(=O)NCC(C)C
InChIInChI=1S/C19H24N2O6/c1-10(2)9-20-17(23)12-6-8-14(22)21(12)18-11-5-7-13(25-3)16(26-4)15(11)19(24)27-18/h5,7,10,12,18H,6,8-9H2,1-4H3,(H,20,23)/t12-,18-/m0/s1
InChIKeyNXPBXOJKEDHXPG-SGTLLEGYSA-N
MW376.41 g/mol
LogP1.64
Rot. Bonds6

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

(2S)-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(2-methylpropyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 7083681) has the molecular formula C19H24N2O6 and a molecular weight of 376.41 g/mol. Its IUPAC name is (2S)-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(2-methylpropyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(2-methylpropyl)-5-oxopyrrolidine-2-carboxamide
PubChem CID7083681
Molecular FormulaC19H24N2O6
Molecular Weight376.41 g/mol
Exact Mass376.16
IUPAC Name(2S)-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(2-methylpropyl)-5-oxopyrrolidine-2-carboxamide
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@H]1C(=O)NCC(C)C
InChIInChI=1S/C19H24N2O6/c1-10(2)9-20-17(23)12-6-8-14(22)21(12)18-11-5-7-13(25-3)16(26-4)15(11)19(24)27-18/h5,7,10,12,18H,6,8-9H2,1-4H3,(H,20,23)/t12-,18-/m0/s1
InChIKeyNXPBXOJKEDHXPG-SGTLLEGYSA-N
XLogP1.64
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(3-methylbutyl)-5-oxopyrrolidine-2-carboxamide
CID 7084214
(2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 40911142
(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
(2S)-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 6568133
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)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(9-ethylcarbazol-3-yl)-5-oxopyrrolidine-2-carboxamide
CID 40891067
methyl (2R)-2-[[(2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 131664969

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(2-methylpropyl)-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(2-methylpropyl)-5-oxopyrrolidine-2-carboxamide (CID 7083681) is (2S)-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(2-methylpropyl)-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(2-methylpropyl)-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(2-methylpropyl)-5-oxopyrrolidine-2-carboxamide is COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@H]1C(=O)NCC(C)C.
What is the InChIKey of (2S)-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(2-methylpropyl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is NXPBXOJKEDHXPG-SGTLLEGYSA-N. The full InChI is InChI=1S/C19H24N2O6/c1-10(2)9-20-17(23)12-6-8-14(22)21(12)18-11-5-7-13(25-3)16(26-4)15(11)19(24)27-18/h5,7,10,12,18H,6,8-9H2,1-4H3,(H,20,23)/t12-,18-/m0/s1.
What are the key properties of (2S)-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(2-methylpropyl)-5-oxopyrrolidine-2-carboxamide?
(2S)-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(2-methylpropyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 376.41 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(2-methylpropyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 7083681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).