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

C36H39FN4O6 — CID 46191768

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

2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-[4-[4-(1,2,4-triazol-1-yl)butyl]phenyl]azetidin-2-yl]phenyl]propyl]propanedioic acid (PubChem CID 46191768) has the molecular formula C36H39FN4O6 and a molecular weight of 642.73 g/mol. Its IUPAC name is 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-[4-[4-(1,2,4-triazol-1-yl)butyl]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-[4-(1,2,4-triazol-1-yl)butyl]phenyl]azetidin-2-yl]phenyl]propyl]propanedioic acid
• PubChem CID: 46191768
• Molecular Formula: C36H39FN4O6
• Molecular Weight: 642.73 g/mol
• Exact Mass: 642.29
• IUPAC Name: 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-[4-[4-(1,2,4-triazol-1-yl)butyl]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(CCCCn3cncn3)cc2)cc1)C(=O)O
• InChI: InChI=1S/C36H39FN4O6/c37-28-15-13-26(14-16-28)32(42)20-19-30-33(27-11-7-25(8-12-27)5-3-6-31(35(44)45)36(46)47)41(34(30)43)29-17-9-24(10-18-29)4-1-2-21-40-23-38-22-39-40/h7-18,22-23,30-33,42H,1-6,19-21H2,(H,44,45)(H,46,47)/t30-,32+,33-/m1/s1
• InChIKey: FFIYLUVGVQBFQC-NGYIUDBNSA-N
• XLogP: 5.77
• TPSA: 145.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.73
LogP ≤ 5	5.77
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-[4-(1,2,4-triazol-1-yl)butyl]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-[4-(1,2,4-triazol-1-yl)butyl]phenyl]azetidin-2-yl]phenyl]propyl]propanedioic acid (CID 46191768) is 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-[4-[4-(1,2,4-triazol-1-yl)butyl]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-[4-(1,2,4-triazol-1-yl)butyl]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-[4-(1,2,4-triazol-1-yl)butyl]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(CCCCn3cncn3)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-[4-(1,2,4-triazol-1-yl)butyl]phenyl]azetidin-2-yl]phenyl]propyl]propanedioic acid?

The InChIKey is FFIYLUVGVQBFQC-NGYIUDBNSA-N. The full InChI is InChI=1S/C36H39FN4O6/c37-28-15-13-26(14-16-28)32(42)20-19-30-33(27-11-7-25(8-12-27)5-3-6-31(35(44)45)36(46)47)41(34(30)43)29-17-9-24(10-18-29)4-1-2-21-40-23-38-22-39-40/h7-18,22-23,30-33,42H,1-6,19-21H2,(H,44,45)(H,46,47)/t30-,32+,33-/m1/s1.

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

2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-[4-[4-(1,2,4-triazol-1-yl)butyl]phenyl]azetidin-2-yl]phenyl]propyl]propanedioic acid has a molecular weight of 642.73 g/mol, XLogP of 5.77, 17 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-[4-(1,2,4-triazol-1-yl)butyl]phenyl]azetidin-2-yl]phenyl]propyl]propanedioic acid is sourced from PubChem (CID 46191768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).