ethyl 3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate

C30H37N3O4 — CID 139580197

IUPACethyl 3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate
SMILESCCOC(=O)CC(NC(=O)C(CC(C)C)n1ccc(C)cc1=O)c1ccnc(-c2c(C)cccc2C)c1
InChIInChI=1S/C30H37N3O4/c1-7-37-28(35)18-24(23-11-13-31-25(17-23)29-21(5)9-8-10-22(29)6)32-30(36)26(15-19(2)3)33-14-12-20(4)16-27(33)34/h8-14,16-17,19,24,26H,7,15,18H2,1-6H3,(H,32,36)
InChIKeyRKAXWYZDMZSQBT-UHFFFAOYSA-N
MW503.64 g/mol
LogP5.23
Rot. Bonds10

About ethyl 3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate

ethyl 3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate (PubChem CID 139580197) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is ethyl 3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate
PubChem CID139580197
Molecular FormulaC30H37N3O4
Molecular Weight503.64 g/mol
Exact Mass503.28
IUPAC Nameethyl 3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate
SMILESCCOC(=O)CC(NC(=O)C(CC(C)C)n1ccc(C)cc1=O)c1ccnc(-c2c(C)cccc2C)c1
InChIInChI=1S/C30H37N3O4/c1-7-37-28(35)18-24(23-11-13-31-25(17-23)29-21(5)9-8-10-22(29)6)32-30(36)26(15-19(2)3)33-14-12-20(4)16-27(33)34/h8-14,16-17,19,24,26H,7,15,18H2,1-6H3,(H,32,36)
InChIKeyRKAXWYZDMZSQBT-UHFFFAOYSA-N
XLogP5.23
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate with MolForge

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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
(3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 139579716
(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
(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
(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
methyl (3S)-3-amino-3-[5-(3,5-dimethyl-4-pyridinyl)-3-pyridinyl]propanoate;methyl (3S)-3-[5-(3,5-dimethyl-4-pyridinyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoic acid
CID 159749795
(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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate?
The IUPAC name of ethyl 3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate (CID 139580197) is ethyl 3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate is CCOC(=O)CC(NC(=O)C(CC(C)C)n1ccc(C)cc1=O)c1ccnc(-c2c(C)cccc2C)c1.
What is the InChIKey of ethyl 3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate?
The InChIKey is RKAXWYZDMZSQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4/c1-7-37-28(35)18-24(23-11-13-31-25(17-23)29-21(5)9-8-10-22(29)6)32-30(36)26(15-19(2)3)33-14-12-20(4)16-27(33)34/h8-14,16-17,19,24,26H,7,15,18H2,1-6H3,(H,32,36).
What are the key properties of ethyl 3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate?
ethyl 3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate has a molecular weight of 503.64 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate is sourced from PubChem (CID 139580197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).