(2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[[(2R)-2-(hydroxymethyl)azetidin-1-yl]methyl]-6-oxo-6-(2H-triazol-4-yl)hexanoic acid

C26H28ClFN4O4 — CID 159769613

About (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[[(2R)-2-(hydroxymethyl)azetidin-1-yl]methyl]-6-oxo-6-(2H-triazol-4-yl)hexanoic acid

(2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[[(2R)-2-(hydroxymethyl)azetidin-1-yl]methyl]-6-oxo-6-(2H-triazol-4-yl)hexanoic acid (PubChem CID 159769613) has the molecular formula C26H28ClFN4O4 and a molecular weight of 514.99 g/mol. Its IUPAC name is (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[[(2R)-2-(hydroxymethyl)azetidin-1-yl]methyl]-6-oxo-6-(2H-triazol-4-yl)hexanoic acid.

Molecular Properties

• Compound Name: (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[[(2R)-2-(hydroxymethyl)azetidin-1-yl]methyl]-6-oxo-6-(2H-triazol-4-yl)hexanoic acid
• PubChem CID: 159769613
• Molecular Formula: C26H28ClFN4O4
• Molecular Weight: 514.99 g/mol
• Exact Mass: 514.18
• IUPAC Name: (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[[(2R)-2-(hydroxymethyl)azetidin-1-yl]methyl]-6-oxo-6-(2H-triazol-4-yl)hexanoic acid
• SMILES: O=C(CC(Cc1ccc(-c2cc(Cl)ccc2F)cc1)C[C@@H](CN1CC[C@@H]1CO)C(=O)O)c1cn[nH]n1
• InChI: InChI=1S/C26H28ClFN4O4/c27-20-5-6-23(28)22(12-20)18-3-1-16(2-4-18)9-17(11-25(34)24-13-29-31-30-24)10-19(26(35)36)14-32-8-7-21(32)15-33/h1-6,12-13,17,19,21,33H,7-11,14-15H2,(H,35,36)(H,29,30,31)/t17?,19-,21+/m0/s1
• InChIKey: NFYIYTGLBUIBIL-QJUSXVFHSA-N
• XLogP: 3.85
• TPSA: 119.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.99
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[[(2R)-2-(hydroxymethyl)azetidin-1-yl]methyl]-6-oxo-6-(2H-triazol-4-yl)hexanoic acid?

The IUPAC name of (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[[(2R)-2-(hydroxymethyl)azetidin-1-yl]methyl]-6-oxo-6-(2H-triazol-4-yl)hexanoic acid (CID 159769613) is (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[[(2R)-2-(hydroxymethyl)azetidin-1-yl]methyl]-6-oxo-6-(2H-triazol-4-yl)hexanoic acid.

What is the SMILES notation for (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[[(2R)-2-(hydroxymethyl)azetidin-1-yl]methyl]-6-oxo-6-(2H-triazol-4-yl)hexanoic acid?

The canonical SMILES for (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[[(2R)-2-(hydroxymethyl)azetidin-1-yl]methyl]-6-oxo-6-(2H-triazol-4-yl)hexanoic acid is O=C(CC(Cc1ccc(-c2cc(Cl)ccc2F)cc1)C[C@@H](CN1CC[C@@H]1CO)C(=O)O)c1cn[nH]n1.

What is the InChIKey of (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[[(2R)-2-(hydroxymethyl)azetidin-1-yl]methyl]-6-oxo-6-(2H-triazol-4-yl)hexanoic acid?

The InChIKey is NFYIYTGLBUIBIL-QJUSXVFHSA-N. The full InChI is InChI=1S/C26H28ClFN4O4/c27-20-5-6-23(28)22(12-20)18-3-1-16(2-4-18)9-17(11-25(34)24-13-29-31-30-24)10-19(26(35)36)14-32-8-7-21(32)15-33/h1-6,12-13,17,19,21,33H,7-11,14-15H2,(H,35,36)(H,29,30,31)/t17?,19-,21+/m0/s1.

What are the key properties of (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[[(2R)-2-(hydroxymethyl)azetidin-1-yl]methyl]-6-oxo-6-(2H-triazol-4-yl)hexanoic acid?

(2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[[(2R)-2-(hydroxymethyl)azetidin-1-yl]methyl]-6-oxo-6-(2H-triazol-4-yl)hexanoic acid has a molecular weight of 514.99 g/mol, XLogP of 3.85, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[[(2R)-2-(hydroxymethyl)azetidin-1-yl]methyl]-6-oxo-6-(2H-triazol-4-yl)hexanoic acid is sourced from PubChem (CID 159769613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).