(3R)-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[5-(2-methylpiperidin-1-yl)-3-pyridinyl]propanoic acid

C26H36N4O4 — CID 139579805

About (3R)-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[5-(2-methylpiperidin-1-yl)-3-pyridinyl]propanoic acid

(3R)-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[5-(2-methylpiperidin-1-yl)-3-pyridinyl]propanoic acid (PubChem CID 139579805) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is (3R)-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[5-(2-methylpiperidin-1-yl)-3-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[5-(2-methylpiperidin-1-yl)-3-pyridinyl]propanoic acid
• PubChem CID: 139579805
• Molecular Formula: C26H36N4O4
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.27
• IUPAC Name: (3R)-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[5-(2-methylpiperidin-1-yl)-3-pyridinyl]propanoic acid
• SMILES: Cc1ccn(C(CC(C)C)C(=O)N[C@H](CC(=O)O)c2cncc(N3CCCCC3C)c2)c(=O)c1
• InChI: InChI=1S/C26H36N4O4/c1-17(2)11-23(30-10-8-18(3)12-24(30)31)26(34)28-22(14-25(32)33)20-13-21(16-27-15-20)29-9-6-5-7-19(29)4/h8,10,12-13,15-17,19,22-23H,5-7,9,11,14H2,1-4H3,(H,28,34)(H,32,33)/t19?,22-,23?/m1/s1
• InChIKey: PPZXFZUZZGCJFX-RUDSSYLZSA-N
• XLogP: 3.85
• TPSA: 104.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.60
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[5-(2-methylpiperidin-1-yl)-3-pyridinyl]propanoic acid?

The IUPAC name of (3R)-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[5-(2-methylpiperidin-1-yl)-3-pyridinyl]propanoic acid (CID 139579805) is (3R)-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[5-(2-methylpiperidin-1-yl)-3-pyridinyl]propanoic acid.

What is the SMILES notation for (3R)-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[5-(2-methylpiperidin-1-yl)-3-pyridinyl]propanoic acid?

The canonical SMILES for (3R)-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[5-(2-methylpiperidin-1-yl)-3-pyridinyl]propanoic acid is Cc1ccn(C(CC(C)C)C(=O)N[C@H](CC(=O)O)c2cncc(N3CCCCC3C)c2)c(=O)c1.

What is the InChIKey of (3R)-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[5-(2-methylpiperidin-1-yl)-3-pyridinyl]propanoic acid?

The InChIKey is PPZXFZUZZGCJFX-RUDSSYLZSA-N. The full InChI is InChI=1S/C26H36N4O4/c1-17(2)11-23(30-10-8-18(3)12-24(30)31)26(34)28-22(14-25(32)33)20-13-21(16-27-15-20)29-9-6-5-7-19(29)4/h8,10,12-13,15-17,19,22-23H,5-7,9,11,14H2,1-4H3,(H,28,34)(H,32,33)/t19?,22-,23?/m1/s1.

What are the key properties of (3R)-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[5-(2-methylpiperidin-1-yl)-3-pyridinyl]propanoic acid?

(3R)-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[5-(2-methylpiperidin-1-yl)-3-pyridinyl]propanoic acid has a molecular weight of 468.60 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[5-(2-methylpiperidin-1-yl)-3-pyridinyl]propanoic acid is sourced from PubChem (CID 139579805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).