2,3-dihydroxypropyl 3-[2-[[(1R,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]propanoate

C33H45FN2O7 — CID 46940294

About 2,3-dihydroxypropyl 3-[2-[[(1R,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]propanoate

2,3-dihydroxypropyl 3-[2-[[(1R,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]propanoate (PubChem CID 46940294) has the molecular formula C33H45FN2O7 and a molecular weight of 600.73 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 3-[2-[[(1R,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]propanoate.

Molecular Properties

• Compound Name: 2,3-dihydroxypropyl 3-[2-[[(1R,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]propanoate
• PubChem CID: 46940294
• Molecular Formula: C33H45FN2O7
• Molecular Weight: 600.73 g/mol
• Exact Mass: 600.32
• IUPAC Name: 2,3-dihydroxypropyl 3-[2-[[(1R,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]propanoate
• SMILES: O=C(CCc1ccc(F)cc1C[C@@H]1[C@H](c2nc(C(=O)NCCCCC3CCCCC3)co2)[C@H]2CC[C@H]1O2)OCC(O)CO
• InChI: InChI=1S/C33H45FN2O7/c34-24-11-9-22(10-14-30(39)41-19-25(38)18-37)23(16-24)17-26-28-12-13-29(43-28)31(26)33-36-27(20-42-33)32(40)35-15-5-4-8-21-6-2-1-3-7-21/h9,11,16,20-21,25-26,28-29,31,37-38H,1-8,10,12-15,17-19H2,(H,35,40)/t25?,26-,28+,29+,31-/m0/s1
• InChIKey: PYEJYJLSPUDWDB-SFRLJXAOSA-N
• XLogP: 4.63
• TPSA: 131.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.73
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 3-[2-[[(1R,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]propanoate?

The IUPAC name of 2,3-dihydroxypropyl 3-[2-[[(1R,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]propanoate (CID 46940294) is 2,3-dihydroxypropyl 3-[2-[[(1R,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]propanoate.

What is the SMILES notation for 2,3-dihydroxypropyl 3-[2-[[(1R,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]propanoate?

The canonical SMILES for 2,3-dihydroxypropyl 3-[2-[[(1R,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]propanoate is O=C(CCc1ccc(F)cc1C[C@@H]1[C@H](c2nc(C(=O)NCCCCC3CCCCC3)co2)[C@H]2CC[C@H]1O2)OCC(O)CO.

What is the InChIKey of 2,3-dihydroxypropyl 3-[2-[[(1R,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]propanoate?

The InChIKey is PYEJYJLSPUDWDB-SFRLJXAOSA-N. The full InChI is InChI=1S/C33H45FN2O7/c34-24-11-9-22(10-14-30(39)41-19-25(38)18-37)23(16-24)17-26-28-12-13-29(43-28)31(26)33-36-27(20-42-33)32(40)35-15-5-4-8-21-6-2-1-3-7-21/h9,11,16,20-21,25-26,28-29,31,37-38H,1-8,10,12-15,17-19H2,(H,35,40)/t25?,26-,28+,29+,31-/m0/s1.

What are the key properties of 2,3-dihydroxypropyl 3-[2-[[(1R,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]propanoate?

2,3-dihydroxypropyl 3-[2-[[(1R,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]propanoate has a molecular weight of 600.73 g/mol, XLogP of 4.63, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroxypropyl 3-[2-[[(1R,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]propanoate is sourced from PubChem (CID 46940294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).