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

C35H42N2O6 — CID 23836038

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

tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-(3-phenylpropylcarbamoyl)-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23836038) has the molecular formula C35H42N2O6 and a molecular weight of 586.73 g/mol. Its IUPAC name is tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-(3-phenylpropylcarbamoyl)-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-(3-phenylpropylcarbamoyl)-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23836038
• Molecular Formula: C35H42N2O6
• Molecular Weight: 586.73 g/mol
• Exact Mass: 586.30
• IUPAC Name: tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-(3-phenylpropylcarbamoyl)-5H-1,3-oxazol-4-yl]propanoate
• SMILES: CC(C)(C)OC(=O)CC[C@@]1(C(=O)NCCCc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1
• InChI: InChI=1S/C35H42N2O6/c1-34(2,3)43-30(39)21-22-35(33(40)36-23-10-14-26-12-6-4-7-13-26)31(27-15-8-5-9-16-27)42-32(37-35)28-17-19-29(20-18-28)41-25-11-24-38/h4-9,12-13,15-20,31,38H,10-11,14,21-25H2,1-3H3,(H,36,40)/t31-,35-/m1/s1
• InChIKey: LOMMIMKYBUUZKP-CYEXUTLASA-N
• XLogP: 5.58
• TPSA: 106.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.73
LogP ≤ 5	5.58
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]-5-phenyl-4-(3-phenylpropylcarbamoyl)-5H-1,3-oxazol-4-yl]propanoate?

The IUPAC name of tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-(3-phenylpropylcarbamoyl)-5H-1,3-oxazol-4-yl]propanoate (CID 23836038) is tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-(3-phenylpropylcarbamoyl)-5H-1,3-oxazol-4-yl]propanoate.

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

The canonical SMILES for tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-(3-phenylpropylcarbamoyl)-5H-1,3-oxazol-4-yl]propanoate is CC(C)(C)OC(=O)CC[C@@]1(C(=O)NCCCc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1.

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

The InChIKey is LOMMIMKYBUUZKP-CYEXUTLASA-N. The full InChI is InChI=1S/C35H42N2O6/c1-34(2,3)43-30(39)21-22-35(33(40)36-23-10-14-26-12-6-4-7-13-26)31(27-15-8-5-9-16-27)42-32(37-35)28-17-19-29(20-18-28)41-25-11-24-38/h4-9,12-13,15-20,31,38H,10-11,14,21-25H2,1-3H3,(H,36,40)/t31-,35-/m1/s1.

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

tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-(3-phenylpropylcarbamoyl)-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 586.73 g/mol, XLogP of 5.58, 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)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-(3-phenylpropylcarbamoyl)-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23836038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).