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

C36H44N2O6 — CID 23806624

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

tert-butyl 3-[(4R,5R)-4-(butylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23806624) has the molecular formula C36H44N2O6 and a molecular weight of 600.76 g/mol. Its IUPAC name is tert-butyl 3-[(4R,5R)-4-(butylcarbamoyl)-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-(butylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23806624
• Molecular Formula: C36H44N2O6
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.32
• IUPAC Name: tert-butyl 3-[(4R,5R)-4-(butylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate
• SMILES: CCCCNC(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C36H44N2O6/c1-5-6-23-37-34(41)36(22-21-31(40)44-35(2,3)4)32(28-15-13-27(14-16-28)26-11-8-7-9-12-26)43-33(38-36)29-17-19-30(20-18-29)42-25-10-24-39/h7-9,11-20,32,39H,5-6,10,21-25H2,1-4H3,(H,37,41)/t32-,36-/m1/s1
• InChIKey: DWNLXBRIJHFPEC-BNHMMOKISA-N
• XLogP: 6.41
• TPSA: 106.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	6.41
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-(butylcarbamoyl)-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-(butylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate (CID 23806624) is tert-butyl 3-[(4R,5R)-4-(butylcarbamoyl)-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-(butylcarbamoyl)-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-(butylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate is CCCCNC(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1.

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

The InChIKey is DWNLXBRIJHFPEC-BNHMMOKISA-N. The full InChI is InChI=1S/C36H44N2O6/c1-5-6-23-37-34(41)36(22-21-31(40)44-35(2,3)4)32(28-15-13-27(14-16-28)26-11-8-7-9-12-26)43-33(38-36)29-17-19-30(20-18-29)42-25-10-24-39/h7-9,11-20,32,39H,5-6,10,21-25H2,1-4H3,(H,37,41)/t32-,36-/m1/s1.

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

tert-butyl 3-[(4R,5R)-4-(butylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 600.76 g/mol, XLogP of 6.41, 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-(butylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23806624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).