(3S)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-[4-methyl-3-(6-oxo-1H-pyridin-3-yl)phenyl]propanoic acid

C26H29N3O5 — CID 146182961

IUPAC(3S)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-[4-methyl-3-(6-oxo-1H-pyridin-3-yl)phenyl]propanoic acid
SMILESCc1ccc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2ccccc2=O)cc1-c1ccc(=O)[nH]c1
InChIInChI=1S/C26H29N3O5/c1-16(2)12-22(29-11-5-4-6-24(29)31)26(34)28-21(14-25(32)33)18-8-7-17(3)20(13-18)19-9-10-23(30)27-15-19/h4-11,13,15-16,21-22H,12,14H2,1-3H3,(H,27,30)(H,28,34)(H,32,33)/t21-,22?/m0/s1
InChIKeyHJNZJMQPWFSTAP-HMTLIYDFSA-N
MW463.53 g/mol
LogP3.43
Rot. Bonds9

About (3S)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-[4-methyl-3-(6-oxo-1H-pyridin-3-yl)phenyl]propanoic acid

(3S)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-[4-methyl-3-(6-oxo-1H-pyridin-3-yl)phenyl]propanoic acid (PubChem CID 146182961) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is (3S)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-[4-methyl-3-(6-oxo-1H-pyridin-3-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-[4-methyl-3-(6-oxo-1H-pyridin-3-yl)phenyl]propanoic acid
PubChem CID146182961
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name(3S)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-[4-methyl-3-(6-oxo-1H-pyridin-3-yl)phenyl]propanoic acid
SMILESCc1ccc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2ccccc2=O)cc1-c1ccc(=O)[nH]c1
InChIInChI=1S/C26H29N3O5/c1-16(2)12-22(29-11-5-4-6-24(29)31)26(34)28-21(14-25(32)33)18-8-7-17(3)20(13-18)19-9-10-23(30)27-15-19/h4-11,13,15-16,21-22H,12,14H2,1-3H3,(H,27,30)(H,28,34)(H,32,33)/t21-,22?/m0/s1
InChIKeyHJNZJMQPWFSTAP-HMTLIYDFSA-N
XLogP3.43
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-[4-methyl-3-(6-oxo-1H-pyridin-3-yl)phenyl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[4-cyano-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 146189387
(3S)-3-[4-methyl-3-(6-methylidene-1H-pyridin-3-yl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 159952022
lithium;methane;3-[4-methoxy-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;methyl 3-[4-methoxy-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;hydroxide;hydrate
CID 157085779
(3S)-3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 146189627
(3S)-3-[[(2S)-4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid
CID 146189646
methyl 3-[4-cyano-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoate
CID 139579842
(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)-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-[[2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid
CID 139580007
(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
methyl (3S)-3-[3-(2-methylphenyl)phenyl]-3-[2-(2-oxo-1-pyridinyl)pentanoylamino]propanoate
CID 153352864

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-[4-methyl-3-(6-oxo-1H-pyridin-3-yl)phenyl]propanoic acid?
The IUPAC name of (3S)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-[4-methyl-3-(6-oxo-1H-pyridin-3-yl)phenyl]propanoic acid (CID 146182961) is (3S)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-[4-methyl-3-(6-oxo-1H-pyridin-3-yl)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-[4-methyl-3-(6-oxo-1H-pyridin-3-yl)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-[4-methyl-3-(6-oxo-1H-pyridin-3-yl)phenyl]propanoic acid is Cc1ccc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2ccccc2=O)cc1-c1ccc(=O)[nH]c1.
What is the InChIKey of (3S)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-[4-methyl-3-(6-oxo-1H-pyridin-3-yl)phenyl]propanoic acid?
The InChIKey is HJNZJMQPWFSTAP-HMTLIYDFSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-16(2)12-22(29-11-5-4-6-24(29)31)26(34)28-21(14-25(32)33)18-8-7-17(3)20(13-18)19-9-10-23(30)27-15-19/h4-11,13,15-16,21-22H,12,14H2,1-3H3,(H,27,30)(H,28,34)(H,32,33)/t21-,22?/m0/s1.
What are the key properties of (3S)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-[4-methyl-3-(6-oxo-1H-pyridin-3-yl)phenyl]propanoic acid?
(3S)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-[4-methyl-3-(6-oxo-1H-pyridin-3-yl)phenyl]propanoic acid has a molecular weight of 463.53 g/mol, XLogP of 3.43, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-[4-methyl-3-(6-oxo-1H-pyridin-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 146182961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).