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

C27H31N3O4 — CID 159952022

IUPAC(3S)-3-[4-methyl-3-(6-methylidene-1H-pyridin-3-yl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
SMILESC=C1C=CC(c2cc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n3ccccc3=O)ccc2C)=CN1
InChIInChI=1S/C27H31N3O4/c1-17(2)13-24(30-12-6-5-7-25(30)31)27(34)29-23(15-26(32)33)20-10-8-18(3)22(14-20)21-11-9-19(4)28-16-21/h5-12,14,16-17,23-24,28H,4,13,15H2,1-3H3,(H,29,34)(H,32,33)/t23-,24?/m0/s1
InChIKeyNECDBLYMMKGBGN-UXMRNZNESA-N
MW461.56 g/mol
LogP4.09
Rot. Bonds9

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

(3S)-3-[4-methyl-3-(6-methylidene-1H-pyridin-3-yl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid (PubChem CID 159952022) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is (3S)-3-[4-methyl-3-(6-methylidene-1H-pyridin-3-yl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-methyl-3-(6-methylidene-1H-pyridin-3-yl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
PubChem CID159952022
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name(3S)-3-[4-methyl-3-(6-methylidene-1H-pyridin-3-yl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
SMILESC=C1C=CC(c2cc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n3ccccc3=O)ccc2C)=CN1
InChIInChI=1S/C27H31N3O4/c1-17(2)13-24(30-12-6-5-7-25(30)31)27(34)29-23(15-26(32)33)20-10-8-18(3)22(14-20)21-11-9-19(4)28-16-21/h5-12,14,16-17,23-24,28H,4,13,15H2,1-3H3,(H,29,34)(H,32,33)/t23-,24?/m0/s1
InChIKeyNECDBLYMMKGBGN-UXMRNZNESA-N
XLogP4.09
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

(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
(3S)-3-[4-cyano-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 146189387
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
methyl 3-[4-cyano-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoate
CID 139579842
(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
(3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 139579716
(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
(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
methyl (3S)-3-[3-(2-methylphenyl)phenyl]-3-[2-(2-oxo-1-pyridinyl)pentanoylamino]propanoate
CID 153352864
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)-3-methyl-4H-pyridin-3-yl]-3-[[(2R)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 146189841

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-methyl-3-(6-methylidene-1H-pyridin-3-yl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
The IUPAC name of (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) is (3S)-3-[4-methyl-3-(6-methylidene-1H-pyridin-3-yl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-[4-methyl-3-(6-methylidene-1H-pyridin-3-yl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-[4-methyl-3-(6-methylidene-1H-pyridin-3-yl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid is C=C1C=CC(c2cc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n3ccccc3=O)ccc2C)=CN1.
What is the InChIKey of (3S)-3-[4-methyl-3-(6-methylidene-1H-pyridin-3-yl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
The InChIKey is NECDBLYMMKGBGN-UXMRNZNESA-N. The full InChI is InChI=1S/C27H31N3O4/c1-17(2)13-24(30-12-6-5-7-25(30)31)27(34)29-23(15-26(32)33)20-10-8-18(3)22(14-20)21-11-9-19(4)28-16-21/h5-12,14,16-17,23-24,28H,4,13,15H2,1-3H3,(H,29,34)(H,32,33)/t23-,24?/m0/s1.
What are the key properties of (3S)-3-[4-methyl-3-(6-methylidene-1H-pyridin-3-yl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
(3S)-3-[4-methyl-3-(6-methylidene-1H-pyridin-3-yl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid has a molecular weight of 461.56 g/mol, XLogP of 4.09, 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-3-(6-methylidene-1H-pyridin-3-yl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 159952022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).