(3S)-1-(2,4-dimethoxyphenyl)-N-[(2S)-6-methylheptan-2-yl]-5-oxopyrrolidine-3-carboxamide

C21H32N2O4 — CID 9268410

IUPAC(3S)-1-(2,4-dimethoxyphenyl)-N-[(2S)-6-methylheptan-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@@H](C(=O)N[C@@H](C)CCCC(C)C)CC2=O)c(OC)c1
InChIInChI=1S/C21H32N2O4/c1-14(2)7-6-8-15(3)22-21(25)16-11-20(24)23(13-16)18-10-9-17(26-4)12-19(18)27-5/h9-10,12,14-16H,6-8,11,13H2,1-5H3,(H,22,25)/t15-,16-/m0/s1
InChIKeyQTLYAQGVEKHBSR-HOTGVXAUSA-N
MW376.50 g/mol
LogP3.39
Rot. Bonds9

About (3S)-1-(2,4-dimethoxyphenyl)-N-[(2S)-6-methylheptan-2-yl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-(2,4-dimethoxyphenyl)-N-[(2S)-6-methylheptan-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 9268410) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is (3S)-1-(2,4-dimethoxyphenyl)-N-[(2S)-6-methylheptan-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2,4-dimethoxyphenyl)-N-[(2S)-6-methylheptan-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID9268410
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name(3S)-1-(2,4-dimethoxyphenyl)-N-[(2S)-6-methylheptan-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@@H](C(=O)N[C@@H](C)CCCC(C)C)CC2=O)c(OC)c1
InChIInChI=1S/C21H32N2O4/c1-14(2)7-6-8-15(3)22-21(25)16-11-20(24)23(13-16)18-10-9-17(26-4)12-19(18)27-5/h9-10,12,14-16H,6-8,11,13H2,1-5H3,(H,22,25)/t15-,16-/m0/s1
InChIKeyQTLYAQGVEKHBSR-HOTGVXAUSA-N
XLogP3.39
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(2,4-dimethoxyphenyl)-N-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9351694
4-[[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]pentanoic acid
CID 120689383
1-(4-methoxyphenyl)-N-(6-methylheptan-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17309378
1-(2,4-dimethoxyphenyl)-N-[2-(methylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 119500040
2-cyclopropyl-2-[[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid
CID 120686705
1-(2,4-dimethoxyphenyl)-N-[(2R)-2-(ethylamino)propyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 120651750
(3S)-N-benzhydryl-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40965651
(3R)-1-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 9351564
1-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 17187446
(3R)-1-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 9351397
1-(2,4-dimethoxyphenyl)-5-oxo-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide
CID 4900418
1-(2,4-dimethoxyphenyl)-N-[2,6-di(propan-2-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 112762981

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,4-dimethoxyphenyl)-N-[(2S)-6-methylheptan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(2,4-dimethoxyphenyl)-N-[(2S)-6-methylheptan-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 9268410) is (3S)-1-(2,4-dimethoxyphenyl)-N-[(2S)-6-methylheptan-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2,4-dimethoxyphenyl)-N-[(2S)-6-methylheptan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2,4-dimethoxyphenyl)-N-[(2S)-6-methylheptan-2-yl]-5-oxopyrrolidine-3-carboxamide is COc1ccc(N2C[C@@H](C(=O)N[C@@H](C)CCCC(C)C)CC2=O)c(OC)c1.
What is the InChIKey of (3S)-1-(2,4-dimethoxyphenyl)-N-[(2S)-6-methylheptan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is QTLYAQGVEKHBSR-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-14(2)7-6-8-15(3)22-21(25)16-11-20(24)23(13-16)18-10-9-17(26-4)12-19(18)27-5/h9-10,12,14-16H,6-8,11,13H2,1-5H3,(H,22,25)/t15-,16-/m0/s1.
What are the key properties of (3S)-1-(2,4-dimethoxyphenyl)-N-[(2S)-6-methylheptan-2-yl]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(2,4-dimethoxyphenyl)-N-[(2S)-6-methylheptan-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 376.50 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,4-dimethoxyphenyl)-N-[(2S)-6-methylheptan-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 9268410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).