(3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid

C28H33N3O4 — CID 139579716

IUPAC(3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
SMILESCc1ccn(C(CC(C)C)C(=O)N[C@H](CC(=O)O)c2ccnc(-c3c(C)cccc3C)c2)c(=O)c1
InChIInChI=1S/C28H33N3O4/c1-17(2)13-24(31-12-10-18(3)14-25(31)32)28(35)30-22(16-26(33)34)21-9-11-29-23(15-21)27-19(4)7-6-8-20(27)5/h6-12,14-15,17,22,24H,13,16H2,1-5H3,(H,30,35)(H,33,34)/t22-,24?/m1/s1
InChIKeyQZGJGRPEIYHVLX-LETIRJCYSA-N
MW475.59 g/mol
LogP4.75
Rot. Bonds9

About (3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid

(3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid (PubChem CID 139579716) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is (3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
PubChem CID139579716
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Name(3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
SMILESCc1ccn(C(CC(C)C)C(=O)N[C@H](CC(=O)O)c2ccnc(-c3c(C)cccc3C)c2)c(=O)c1
InChIInChI=1S/C28H33N3O4/c1-17(2)13-24(31-12-10-18(3)14-25(31)32)28(35)30-22(16-26(33)34)21-9-11-29-23(15-21)27-19(4)7-6-8-20(27)5/h6-12,14-15,17,22,24H,13,16H2,1-5H3,(H,30,35)(H,33,34)/t22-,24?/m1/s1
InChIKeyQZGJGRPEIYHVLX-LETIRJCYSA-N
XLogP4.75
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

lithium;(3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;ethyl (3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;hydroxide
CID 158801830
ethyl 3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate
CID 139580197
(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 146189238
3-[6-(2,6-dimethylphenyl)pyrazin-2-yl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 176789095
(3R)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 176789709
(3R)-3-[5-(2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 176789229
(3R)-3-[6-(2,6-dimethylphenyl)-1H-benzimidazol-4-yl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 176789987
(3R)-3-[2-(2,6-dimethylphenyl)-5-fluoropyrimidin-4-yl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 176788830
(3S)-3-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 146186675
3-[[2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid
CID 139580007
(2S)-N-[(1S)-1-[5-(2-methoxy-6-methylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide
CID 159826304
(3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-(2-oxo-5-pyridin-2-yl-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 176789431

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
The IUPAC name of (3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid (CID 139579716) is (3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid.
What is the SMILES notation for (3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
The canonical SMILES for (3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid is Cc1ccn(C(CC(C)C)C(=O)N[C@H](CC(=O)O)c2ccnc(-c3c(C)cccc3C)c2)c(=O)c1.
What is the InChIKey of (3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
The InChIKey is QZGJGRPEIYHVLX-LETIRJCYSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-17(2)13-24(31-12-10-18(3)14-25(31)32)28(35)30-22(16-26(33)34)21-9-11-29-23(15-21)27-19(4)7-6-8-20(27)5/h6-12,14-15,17,22,24H,13,16H2,1-5H3,(H,30,35)(H,33,34)/t22-,24?/m1/s1.
What are the key properties of (3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
(3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid has a molecular weight of 475.59 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 139579716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).