(2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[2-(dimethylamino)acetyl]amino]-4-(2H-triazole-4-carbonylamino)pentanoic acid

C24H26ClFN6O4 — CID 118252442

About (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[2-(dimethylamino)acetyl]amino]-4-(2H-triazole-4-carbonylamino)pentanoic acid

(2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[2-(dimethylamino)acetyl]amino]-4-(2H-triazole-4-carbonylamino)pentanoic acid (PubChem CID 118252442) has the molecular formula C24H26ClFN6O4 and a molecular weight of 516.96 g/mol. Its IUPAC name is (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[2-(dimethylamino)acetyl]amino]-4-(2H-triazole-4-carbonylamino)pentanoic acid.

Molecular Properties

• Compound Name: (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[2-(dimethylamino)acetyl]amino]-4-(2H-triazole-4-carbonylamino)pentanoic acid
• PubChem CID: 118252442
• Molecular Formula: C24H26ClFN6O4
• Molecular Weight: 516.96 g/mol
• Exact Mass: 516.17
• IUPAC Name: (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[2-(dimethylamino)acetyl]amino]-4-(2H-triazole-4-carbonylamino)pentanoic acid
• SMILES: CN(C)CC(=O)N[C@H](C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cn[nH]n1)C(=O)O
• InChI: InChI=1S/C24H26ClFN6O4/c1-32(2)13-22(33)29-20(24(35)36)11-17(28-23(34)21-12-27-31-30-21)9-14-3-5-15(6-4-14)18-10-16(25)7-8-19(18)26/h3-8,10,12,17,20H,9,11,13H2,1-2H3,(H,28,34)(H,29,33)(H,35,36)(H,27,30,31)/t17-,20-/m1/s1
• InChIKey: RADNPJONMBJKIW-YLJYHZDGSA-N
• XLogP: 2.13
• TPSA: 140.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.96
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[2-(dimethylamino)acetyl]amino]-4-(2H-triazole-4-carbonylamino)pentanoic acid?

The IUPAC name of (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[2-(dimethylamino)acetyl]amino]-4-(2H-triazole-4-carbonylamino)pentanoic acid (CID 118252442) is (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[2-(dimethylamino)acetyl]amino]-4-(2H-triazole-4-carbonylamino)pentanoic acid.

What is the SMILES notation for (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[2-(dimethylamino)acetyl]amino]-4-(2H-triazole-4-carbonylamino)pentanoic acid?

The canonical SMILES for (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[2-(dimethylamino)acetyl]amino]-4-(2H-triazole-4-carbonylamino)pentanoic acid is CN(C)CC(=O)N[C@H](C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cn[nH]n1)C(=O)O.

What is the InChIKey of (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[2-(dimethylamino)acetyl]amino]-4-(2H-triazole-4-carbonylamino)pentanoic acid?

The InChIKey is RADNPJONMBJKIW-YLJYHZDGSA-N. The full InChI is InChI=1S/C24H26ClFN6O4/c1-32(2)13-22(33)29-20(24(35)36)11-17(28-23(34)21-12-27-31-30-21)9-14-3-5-15(6-4-14)18-10-16(25)7-8-19(18)26/h3-8,10,12,17,20H,9,11,13H2,1-2H3,(H,28,34)(H,29,33)(H,35,36)(H,27,30,31)/t17-,20-/m1/s1.

What are the key properties of (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[2-(dimethylamino)acetyl]amino]-4-(2H-triazole-4-carbonylamino)pentanoic acid?

(2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[2-(dimethylamino)acetyl]amino]-4-(2H-triazole-4-carbonylamino)pentanoic acid has a molecular weight of 516.96 g/mol, XLogP of 2.13, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[2-(dimethylamino)acetyl]amino]-4-(2H-triazole-4-carbonylamino)pentanoic acid is sourced from PubChem (CID 118252442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).