N-(1-amino-4-methylpentan-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

C21H33N3O4 — CID 119588084

IUPACN-(1-amino-4-methylpentan-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CCN2CC(C(=O)NC(CN)CC(C)C)CC2=O)cc1OC
InChIInChI=1S/C21H33N3O4/c1-14(2)9-17(12-22)23-21(26)16-11-20(25)24(13-16)8-7-15-5-6-18(27-3)19(10-15)28-4/h5-6,10,14,16-17H,7-9,11-13,22H2,1-4H3,(H,23,26)
InChIKeyZQKUJICLCXANIY-UHFFFAOYSA-N
MW391.51 g/mol
LogP1.58
Rot. Bonds10

About N-(1-amino-4-methylpentan-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

N-(1-amino-4-methylpentan-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 119588084) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is N-(1-amino-4-methylpentan-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(1-amino-4-methylpentan-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID119588084
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC NameN-(1-amino-4-methylpentan-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CCN2CC(C(=O)NC(CN)CC(C)C)CC2=O)cc1OC
InChIInChI=1S/C21H33N3O4/c1-14(2)9-17(12-22)23-21(26)16-11-20(25)24(13-16)8-7-15-5-6-18(27-3)19(10-15)28-4/h5-6,10,14,16-17H,7-9,11-13,22H2,1-4H3,(H,23,26)
InChIKeyZQKUJICLCXANIY-UHFFFAOYSA-N
XLogP1.58
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 120505511
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 99995137
N-(1-amino-4-methylpentan-2-yl)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 119588786
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 4963915
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-[(1S)-1-pyridin-4-ylethyl]pyrrolidine-3-carboxamide
CID 41041331
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 112762366
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51405841
(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-5-oxopyrrolidine-3-carboxamide
CID 100906462
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 51154053
N-[3-(aminomethyl)pentan-3-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 119571342
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 42990212
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-hexyl-5-oxopyrrolidine-3-carboxamide
CID 43008531

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4-methylpentan-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(1-amino-4-methylpentan-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (CID 119588084) is N-(1-amino-4-methylpentan-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(1-amino-4-methylpentan-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(1-amino-4-methylpentan-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is COc1ccc(CCN2CC(C(=O)NC(CN)CC(C)C)CC2=O)cc1OC.
What is the InChIKey of N-(1-amino-4-methylpentan-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ZQKUJICLCXANIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-14(2)9-17(12-22)23-21(26)16-11-20(25)24(13-16)8-7-15-5-6-18(27-3)19(10-15)28-4/h5-6,10,14,16-17H,7-9,11-13,22H2,1-4H3,(H,23,26).
What are the key properties of N-(1-amino-4-methylpentan-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
N-(1-amino-4-methylpentan-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 391.51 g/mol, XLogP of 1.58, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-4-methylpentan-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 119588084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).