(3R)-3-[[(2R)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-methyl-4H-pyridin-3-yl]propanoic acid

C30H39N3O4 — CID 146189254

About (3R)-3-[[(2R)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-methyl-4H-pyridin-3-yl]propanoic acid

(3R)-3-[[(2R)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-methyl-4H-pyridin-3-yl]propanoic acid (PubChem CID 146189254) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is (3R)-3-[[(2R)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-methyl-4H-pyridin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[(2R)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-methyl-4H-pyridin-3-yl]propanoic acid
• PubChem CID: 146189254
• Molecular Formula: C30H39N3O4
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.29
• IUPAC Name: (3R)-3-[[(2R)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-methyl-4H-pyridin-3-yl]propanoic acid
• SMILES: Cc1cc(=O)n([C@H](CC(C)C)C(=O)N[C@H](CC(=O)O)C2(C)C=NC=C(c3c(C)cccc3C)C2)cc1C
• InChI: InChI=1S/C30H39N3O4/c1-18(2)11-24(33-16-22(6)21(5)12-26(33)34)29(37)32-25(13-27(35)36)30(7)14-23(15-31-17-30)28-19(3)9-8-10-20(28)4/h8-10,12,15-18,24-25H,11,13-14H2,1-7H3,(H,32,37)(H,35,36)/t24-,25-,30?/m1/s1
• InChIKey: KNIDWUVOFNNZHR-KUZPKSQGSA-N
• XLogP: 5.15
• TPSA: 100.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2R)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-methyl-4H-pyridin-3-yl]propanoic acid?

The IUPAC name of (3R)-3-[[(2R)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-methyl-4H-pyridin-3-yl]propanoic acid (CID 146189254) is (3R)-3-[[(2R)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-methyl-4H-pyridin-3-yl]propanoic acid.

What is the SMILES notation for (3R)-3-[[(2R)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-methyl-4H-pyridin-3-yl]propanoic acid?

The canonical SMILES for (3R)-3-[[(2R)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-methyl-4H-pyridin-3-yl]propanoic acid is Cc1cc(=O)n([C@H](CC(C)C)C(=O)N[C@H](CC(=O)O)C2(C)C=NC=C(c3c(C)cccc3C)C2)cc1C.

What is the InChIKey of (3R)-3-[[(2R)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-methyl-4H-pyridin-3-yl]propanoic acid?

The InChIKey is KNIDWUVOFNNZHR-KUZPKSQGSA-N. The full InChI is InChI=1S/C30H39N3O4/c1-18(2)11-24(33-16-22(6)21(5)12-26(33)34)29(37)32-25(13-27(35)36)30(7)14-23(15-31-17-30)28-19(3)9-8-10-20(28)4/h8-10,12,15-18,24-25H,11,13-14H2,1-7H3,(H,32,37)(H,35,36)/t24-,25-,30?/m1/s1.

What are the key properties of (3R)-3-[[(2R)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-methyl-4H-pyridin-3-yl]propanoic acid?

(3R)-3-[[(2R)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-methyl-4H-pyridin-3-yl]propanoic acid has a molecular weight of 505.66 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(2R)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-methyl-4H-pyridin-3-yl]propanoic acid is sourced from PubChem (CID 146189254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).