(2R)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-N-[(1S)-1-[3-(2,6-dimethylphenyl)phenyl]-3-oxobutyl]-4-methylpentanamide

C34H45N3O3 — CID 157200640

IUPAC(2R)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-N-[(1S)-1-[3-(2,6-dimethylphenyl)phenyl]-3-oxobutyl]-4-methylpentanamide
SMILESCC(=O)C[C@H](NC(=O)[C@@H](CC(C)C)n1cc(CCN(C)C)c(C)cc1=O)c1cccc(-c2c(C)cccc2C)c1
InChIInChI=1S/C34H45N3O3/c1-22(2)17-31(37-21-29(15-16-36(7)8)25(5)18-32(37)39)34(40)35-30(19-26(6)38)27-13-10-14-28(20-27)33-23(3)11-9-12-24(33)4/h9-14,18,20-22,30-31H,15-17,19H2,1-8H3,(H,35,40)/t30-,31+/m0/s1
InChIKeyPPQQUTIXDUKTGS-IOWSJCHKSA-N
MW543.75 g/mol
LogP5.97
Rot. Bonds12

About (2R)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-N-[(1S)-1-[3-(2,6-dimethylphenyl)phenyl]-3-oxobutyl]-4-methylpentanamide

(2R)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-N-[(1S)-1-[3-(2,6-dimethylphenyl)phenyl]-3-oxobutyl]-4-methylpentanamide (PubChem CID 157200640) has the molecular formula C34H45N3O3 and a molecular weight of 543.75 g/mol. Its IUPAC name is (2R)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-N-[(1S)-1-[3-(2,6-dimethylphenyl)phenyl]-3-oxobutyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-N-[(1S)-1-[3-(2,6-dimethylphenyl)phenyl]-3-oxobutyl]-4-methylpentanamide
PubChem CID157200640
Molecular FormulaC34H45N3O3
Molecular Weight543.75 g/mol
Exact Mass543.35
IUPAC Name(2R)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-N-[(1S)-1-[3-(2,6-dimethylphenyl)phenyl]-3-oxobutyl]-4-methylpentanamide
SMILESCC(=O)C[C@H](NC(=O)[C@@H](CC(C)C)n1cc(CCN(C)C)c(C)cc1=O)c1cccc(-c2c(C)cccc2C)c1
InChIInChI=1S/C34H45N3O3/c1-22(2)17-31(37-21-29(15-16-36(7)8)25(5)18-32(37)39)34(40)35-30(19-26(6)38)27-13-10-14-28(20-27)33-23(3)11-9-12-24(33)4/h9-14,18,20-22,30-31H,15-17,19H2,1-8H3,(H,35,40)/t30-,31+/m0/s1
InChIKeyPPQQUTIXDUKTGS-IOWSJCHKSA-N
XLogP5.97
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.75
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-N-[(1S)-1-[3-(2,6-dimethylphenyl)phenyl]-3-oxobutyl]-4-methylpentanamide with MolForge

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Related Compounds

(2S)-N-[(1S)-1-[3-(2,6-dimethylphenyl)phenyl]-3-oxobutyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanamide
CID 157200642
3-[[2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid
CID 139580007
lithium;(3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid;methyl (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate;sulfane;hydroxide;hydrate
CID 159274899
3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
CID 139579639
2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;methyl (3S)-3-amino-3-[3-(2,6-dimethylphenyl)phenyl]propanoate;methyl (3S)-3-[[2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxocyclohexa-2,4-dien-1-yl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate
CID 157492572
methyl 3-[[2-[5-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate
CID 175092496
(3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;methyl (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoate
CID 158120675
ethyl (3S)-3-[[2-[4-[2-(dimethylamino)ethyl]-2-hydroxy-2H-pyridin-1-yl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate
CID 146183478
(3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-2-methyl-1,3-dioxoisoindol-5-yl]propanoic acid
CID 176789540
(3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-(2,6-dimethylphenyl)-2,1,3-benzoxadiazol-6-yl]propanoic acid
CID 176789895
(3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid
CID 146189722
(3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[6-(2,6-dimethylphenyl)-1,3-benzothiazol-4-yl]propanoic acid
CID 176789278

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-N-[(1S)-1-[3-(2,6-dimethylphenyl)phenyl]-3-oxobutyl]-4-methylpentanamide?
The IUPAC name of (2R)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-N-[(1S)-1-[3-(2,6-dimethylphenyl)phenyl]-3-oxobutyl]-4-methylpentanamide (CID 157200640) is (2R)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-N-[(1S)-1-[3-(2,6-dimethylphenyl)phenyl]-3-oxobutyl]-4-methylpentanamide.
What is the SMILES notation for (2R)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-N-[(1S)-1-[3-(2,6-dimethylphenyl)phenyl]-3-oxobutyl]-4-methylpentanamide?
The canonical SMILES for (2R)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-N-[(1S)-1-[3-(2,6-dimethylphenyl)phenyl]-3-oxobutyl]-4-methylpentanamide is CC(=O)C[C@H](NC(=O)[C@@H](CC(C)C)n1cc(CCN(C)C)c(C)cc1=O)c1cccc(-c2c(C)cccc2C)c1.
What is the InChIKey of (2R)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-N-[(1S)-1-[3-(2,6-dimethylphenyl)phenyl]-3-oxobutyl]-4-methylpentanamide?
The InChIKey is PPQQUTIXDUKTGS-IOWSJCHKSA-N. The full InChI is InChI=1S/C34H45N3O3/c1-22(2)17-31(37-21-29(15-16-36(7)8)25(5)18-32(37)39)34(40)35-30(19-26(6)38)27-13-10-14-28(20-27)33-23(3)11-9-12-24(33)4/h9-14,18,20-22,30-31H,15-17,19H2,1-8H3,(H,35,40)/t30-,31+/m0/s1.
What are the key properties of (2R)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-N-[(1S)-1-[3-(2,6-dimethylphenyl)phenyl]-3-oxobutyl]-4-methylpentanamide?
(2R)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-N-[(1S)-1-[3-(2,6-dimethylphenyl)phenyl]-3-oxobutyl]-4-methylpentanamide has a molecular weight of 543.75 g/mol, XLogP of 5.97, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-N-[(1S)-1-[3-(2,6-dimethylphenyl)phenyl]-3-oxobutyl]-4-methylpentanamide is sourced from PubChem (CID 157200640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).