tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate

C34H38F3N3O6 — CID 23807002

About tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate

tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23807002) has the molecular formula C34H38F3N3O6 and a molecular weight of 641.69 g/mol. Its IUPAC name is tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23807002
• Molecular Formula: C34H38F3N3O6
• Molecular Weight: 641.69 g/mol
• Exact Mass: 641.27
• IUPAC Name: tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate
• SMILES: CC(C)(C)OC(=O)CC[C@]1(C(=O)NNCc2cccc(C(F)(F)F)c2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1
• InChI: InChI=1S/C34H38F3N3O6/c1-32(2,3)46-28(42)17-18-33(31(43)40-38-22-23-9-7-12-26(21-23)34(35,36)37)29(24-10-5-4-6-11-24)45-30(39-33)25-13-15-27(16-14-25)44-20-8-19-41/h4-7,9-16,21,29,38,41H,8,17-20,22H2,1-3H3,(H,40,43)/t29-,33-/m0/s1
• InChIKey: IBBJIEHVKSNQOM-ZQAZVOLISA-N
• XLogP: 5.67
• TPSA: 118.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.69
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate?

The IUPAC name of tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate (CID 23807002) is tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate.

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

The canonical SMILES for tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate is CC(C)(C)OC(=O)CC[C@]1(C(=O)NNCc2cccc(C(F)(F)F)c2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1.

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

The InChIKey is IBBJIEHVKSNQOM-ZQAZVOLISA-N. The full InChI is InChI=1S/C34H38F3N3O6/c1-32(2,3)46-28(42)17-18-33(31(43)40-38-22-23-9-7-12-26(21-23)34(35,36)37)29(24-10-5-4-6-11-24)45-30(39-33)25-13-15-27(16-14-25)44-20-8-19-41/h4-7,9-16,21,29,38,41H,8,17-20,22H2,1-3H3,(H,40,43)/t29-,33-/m0/s1.

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

tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 641.69 g/mol, XLogP of 5.67, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23807002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).