2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-[4-[6-(1,2,4-triazol-1-yl)hexyl]phenyl]azetidin-2-yl]phenyl]propyl]propanedioic acid

C38H43FN4O6 — CID 46205886

About 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-[4-[6-(1,2,4-triazol-1-yl)hexyl]phenyl]azetidin-2-yl]phenyl]propyl]propanedioic acid

2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-[4-[6-(1,2,4-triazol-1-yl)hexyl]phenyl]azetidin-2-yl]phenyl]propyl]propanedioic acid (PubChem CID 46205886) has the molecular formula C38H43FN4O6 and a molecular weight of 670.78 g/mol. Its IUPAC name is 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-[4-[6-(1,2,4-triazol-1-yl)hexyl]phenyl]azetidin-2-yl]phenyl]propyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-[4-[6-(1,2,4-triazol-1-yl)hexyl]phenyl]azetidin-2-yl]phenyl]propyl]propanedioic acid
• PubChem CID: 46205886
• Molecular Formula: C38H43FN4O6
• Molecular Weight: 670.78 g/mol
• Exact Mass: 670.32
• IUPAC Name: 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-[4-[6-(1,2,4-triazol-1-yl)hexyl]phenyl]azetidin-2-yl]phenyl]propyl]propanedioic acid
• SMILES: O=C(O)C(CCCc1ccc([C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)C(=O)N2c2ccc(CCCCCCn3cncn3)cc2)cc1)C(=O)O
• InChI: InChI=1S/C38H43FN4O6/c39-30-17-15-28(16-18-30)34(44)22-21-32-35(29-13-9-27(10-14-29)7-5-8-33(37(46)47)38(48)49)43(36(32)45)31-19-11-26(12-20-31)6-3-1-2-4-23-42-25-40-24-41-42/h9-20,24-25,32-35,44H,1-8,21-23H2,(H,46,47)(H,48,49)/t32-,34+,35-/m1/s1
• InChIKey: VUYFPOBYMBQUCL-VXMNRCMCSA-N
• XLogP: 6.55
• TPSA: 145.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.78
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-[4-[6-(1,2,4-triazol-1-yl)hexyl]phenyl]azetidin-2-yl]phenyl]propyl]propanedioic acid?

The IUPAC name of 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-[4-[6-(1,2,4-triazol-1-yl)hexyl]phenyl]azetidin-2-yl]phenyl]propyl]propanedioic acid (CID 46205886) is 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-[4-[6-(1,2,4-triazol-1-yl)hexyl]phenyl]azetidin-2-yl]phenyl]propyl]propanedioic acid.

What is the SMILES notation for 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-[4-[6-(1,2,4-triazol-1-yl)hexyl]phenyl]azetidin-2-yl]phenyl]propyl]propanedioic acid?

The canonical SMILES for 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-[4-[6-(1,2,4-triazol-1-yl)hexyl]phenyl]azetidin-2-yl]phenyl]propyl]propanedioic acid is O=C(O)C(CCCc1ccc([C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)C(=O)N2c2ccc(CCCCCCn3cncn3)cc2)cc1)C(=O)O.

What is the InChIKey of 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-[4-[6-(1,2,4-triazol-1-yl)hexyl]phenyl]azetidin-2-yl]phenyl]propyl]propanedioic acid?

The InChIKey is VUYFPOBYMBQUCL-VXMNRCMCSA-N. The full InChI is InChI=1S/C38H43FN4O6/c39-30-17-15-28(16-18-30)34(44)22-21-32-35(29-13-9-27(10-14-29)7-5-8-33(37(46)47)38(48)49)43(36(32)45)31-19-11-26(12-20-31)6-3-1-2-4-23-42-25-40-24-41-42/h9-20,24-25,32-35,44H,1-8,21-23H2,(H,46,47)(H,48,49)/t32-,34+,35-/m1/s1.

What are the key properties of 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-[4-[6-(1,2,4-triazol-1-yl)hexyl]phenyl]azetidin-2-yl]phenyl]propyl]propanedioic acid?

2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-[4-[6-(1,2,4-triazol-1-yl)hexyl]phenyl]azetidin-2-yl]phenyl]propyl]propanedioic acid has a molecular weight of 670.78 g/mol, XLogP of 6.55, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-[4-[6-(1,2,4-triazol-1-yl)hexyl]phenyl]azetidin-2-yl]phenyl]propyl]propanedioic acid is sourced from PubChem (CID 46205886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).