(3S)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide

C23H28N2O4 — CID 41078928

IUPAC(3S)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
SMILESCOc1cccc(CN(C)C(=O)[C@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)c1OC
InChIInChI=1S/C23H28N2O4/c1-16(17-9-6-5-7-10-17)25-15-19(13-21(25)26)23(27)24(2)14-18-11-8-12-20(28-3)22(18)29-4/h5-12,16,19H,13-15H2,1-4H3/t16-,19-/m0/s1
InChIKeyCIMWJOMNHFCWBY-LPHOPBHVSA-N
MW396.49 g/mol
LogP3.27
Rot. Bonds7

About (3S)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide

(3S)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide (PubChem CID 41078928) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (3S)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
PubChem CID41078928
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(3S)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
SMILESCOc1cccc(CN(C)C(=O)[C@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)c1OC
InChIInChI=1S/C23H28N2O4/c1-16(17-9-6-5-7-10-17)25-15-19(13-21(25)26)23(27)24(2)14-18-11-8-12-20(28-3)22(18)29-4/h5-12,16,19H,13-15H2,1-4H3/t16-,19-/m0/s1
InChIKeyCIMWJOMNHFCWBY-LPHOPBHVSA-N
XLogP3.27
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 42952700
(3R)-N-benzyl-1-[(2R)-1-methoxypropan-2-yl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 9365076
(3S)-1-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 9449928
(3S)-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 8850517
2-methyl-2-[methyl-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
CID 119200517
(3R)-N-(2-methoxyethyl)-N-[(2S)-1-methoxypropan-2-yl]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 100844395
(4R)-4-(cyclobutanecarbonyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 21087447
N-[2-(2-methylpropanoylamino)ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108540941
(3R)-N-(3-methoxyphenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 1260369
N-methyl-5-oxo-1-pentan-3-yl-N-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 112826793
(4R)-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 10263949
(3S)-N-(2-ethylphenyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 8570864

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide (CID 41078928) is (3S)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide is COc1cccc(CN(C)C(=O)[C@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)c1OC.
What is the InChIKey of (3S)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide?
The InChIKey is CIMWJOMNHFCWBY-LPHOPBHVSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-16(17-9-6-5-7-10-17)25-15-19(13-21(25)26)23(27)24(2)14-18-11-8-12-20(28-3)22(18)29-4/h5-12,16,19H,13-15H2,1-4H3/t16-,19-/m0/s1.
What are the key properties of (3S)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide?
(3S)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 41078928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).