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

C36H44N2O6 — CID 23777532

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

tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-4-(2-methylpropylcarbamoyl)-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23777532) has the molecular formula C36H44N2O6 and a molecular weight of 600.76 g/mol. Its IUPAC name is tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-4-(2-methylpropylcarbamoyl)-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-4-(2-methylpropylcarbamoyl)-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23777532
• Molecular Formula: C36H44N2O6
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.32
• IUPAC Name: tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-4-(2-methylpropylcarbamoyl)-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate
• SMILES: CC(C)CNC(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C36H44N2O6/c1-25(2)24-37-34(41)36(21-20-31(40)44-35(3,4)5)32(28-14-12-27(13-15-28)26-10-7-6-8-11-26)43-33(38-36)29-16-18-30(19-17-29)42-23-9-22-39/h6-8,10-19,25,32,39H,9,20-24H2,1-5H3,(H,37,41)/t32-,36-/m1/s1
• InChIKey: MTURNVIMWNGENX-BNHMMOKISA-N
• XLogP: 6.27
• TPSA: 106.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	6.27
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)-2-[4-(3-hydroxypropoxy)phenyl]-4-(2-methylpropylcarbamoyl)-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate?

The IUPAC name of tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-4-(2-methylpropylcarbamoyl)-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate (CID 23777532) is tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-4-(2-methylpropylcarbamoyl)-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate.

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

The canonical SMILES for tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-4-(2-methylpropylcarbamoyl)-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate is CC(C)CNC(=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)-2-[4-(3-hydroxypropoxy)phenyl]-4-(2-methylpropylcarbamoyl)-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate?

The InChIKey is MTURNVIMWNGENX-BNHMMOKISA-N. The full InChI is InChI=1S/C36H44N2O6/c1-25(2)24-37-34(41)36(21-20-31(40)44-35(3,4)5)32(28-14-12-27(13-15-28)26-10-7-6-8-11-26)43-33(38-36)29-16-18-30(19-17-29)42-23-9-22-39/h6-8,10-19,25,32,39H,9,20-24H2,1-5H3,(H,37,41)/t32-,36-/m1/s1.

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

tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-4-(2-methylpropylcarbamoyl)-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 600.76 g/mol, XLogP of 6.27, 13 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)-2-[4-(3-hydroxypropoxy)phenyl]-4-(2-methylpropylcarbamoyl)-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23777532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).