tert-butyl 3-[(4R,5R)-4-[2-(3-fluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate

C40H43FN2O6 — CID 23920258

About tert-butyl 3-[(4R,5R)-4-[2-(3-fluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate

tert-butyl 3-[(4R,5R)-4-[2-(3-fluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23920258) has the molecular formula C40H43FN2O6 and a molecular weight of 666.79 g/mol. Its IUPAC name is tert-butyl 3-[(4R,5R)-4-[2-(3-fluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(4R,5R)-4-[2-(3-fluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23920258
• Molecular Formula: C40H43FN2O6
• Molecular Weight: 666.79 g/mol
• Exact Mass: 666.31
• IUPAC Name: tert-butyl 3-[(4R,5R)-4-[2-(3-fluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate
• SMILES: CC(C)(C)OC(=O)CC[C@@]1(C(=O)NCCc2cccc(F)c2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C40H43FN2O6/c1-39(2,3)49-35(45)21-23-40(38(46)42-24-22-28-9-7-12-33(41)27-28)36(31-15-13-30(14-16-31)29-10-5-4-6-11-29)48-37(43-40)32-17-19-34(20-18-32)47-26-8-25-44/h4-7,9-20,27,36,44H,8,21-26H2,1-3H3,(H,42,46)/t36-,40-/m1/s1
• InChIKey: PWEASTOZJHDDPU-ATUKEALCSA-N
• XLogP: 6.99
• TPSA: 106.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.79
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4R,5R)-4-[2-(3-fluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate?

The IUPAC name of tert-butyl 3-[(4R,5R)-4-[2-(3-fluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate (CID 23920258) is tert-butyl 3-[(4R,5R)-4-[2-(3-fluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[(4R,5R)-4-[2-(3-fluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate?

The canonical SMILES for tert-butyl 3-[(4R,5R)-4-[2-(3-fluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate is CC(C)(C)OC(=O)CC[C@@]1(C(=O)NCCc2cccc(F)c2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1.

What is the InChIKey of tert-butyl 3-[(4R,5R)-4-[2-(3-fluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate?

The InChIKey is PWEASTOZJHDDPU-ATUKEALCSA-N. The full InChI is InChI=1S/C40H43FN2O6/c1-39(2,3)49-35(45)21-23-40(38(46)42-24-22-28-9-7-12-33(41)27-28)36(31-15-13-30(14-16-31)29-10-5-4-6-11-29)48-37(43-40)32-17-19-34(20-18-32)47-26-8-25-44/h4-7,9-20,27,36,44H,8,21-26H2,1-3H3,(H,42,46)/t36-,40-/m1/s1.

What are the key properties of tert-butyl 3-[(4R,5R)-4-[2-(3-fluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate?

tert-butyl 3-[(4R,5R)-4-[2-(3-fluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 666.79 g/mol, XLogP of 6.99, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(4R,5R)-4-[2-(3-fluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23920258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).