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

C34H37F3N6O6 — CID 23863953

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

tert-butyl 3-[(4S,5S)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[[2-(trifluoromethyl)phenyl]methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23863953) has the molecular formula C34H37F3N6O6 and a molecular weight of 682.70 g/mol. Its IUPAC name is tert-butyl 3-[(4S,5S)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[[2-(trifluoromethyl)phenyl]methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(4S,5S)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[[2-(trifluoromethyl)phenyl]methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23863953
• Molecular Formula: C34H37F3N6O6
• Molecular Weight: 682.70 g/mol
• Exact Mass: 682.27
• IUPAC Name: tert-butyl 3-[(4S,5S)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[[2-(trifluoromethyl)phenyl]methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate
• SMILES: CC(C)(C)OC(=O)CC[C@]1(C(=O)NNCc2ccccc2C(F)(F)F)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1N=[N+]=[N-]
• InChI: InChI=1S/C34H37F3N6O6/c1-32(2,3)49-28(45)17-18-33(31(46)42-39-21-23-9-4-6-11-26(23)34(35,36)37)29(25-10-5-7-12-27(25)41-43-38)48-30(40-33)22-13-15-24(16-14-22)47-20-8-19-44/h4-7,9-16,29,39,44H,8,17-21H2,1-3H3,(H,42,46)/t29-,33-/m0/s1
• InChIKey: MIHFCTDASPEBQY-ZQAZVOLISA-N
• XLogP: 6.61
• TPSA: 167.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.70
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[[2-(trifluoromethyl)phenyl]methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate?

The IUPAC name of tert-butyl 3-[(4S,5S)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[[2-(trifluoromethyl)phenyl]methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate (CID 23863953) is tert-butyl 3-[(4S,5S)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[[2-(trifluoromethyl)phenyl]methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate.

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

The canonical SMILES for tert-butyl 3-[(4S,5S)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[[2-(trifluoromethyl)phenyl]methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate is CC(C)(C)OC(=O)CC[C@]1(C(=O)NNCc2ccccc2C(F)(F)F)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1N=[N+]=[N-].

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

The InChIKey is MIHFCTDASPEBQY-ZQAZVOLISA-N. The full InChI is InChI=1S/C34H37F3N6O6/c1-32(2,3)49-28(45)17-18-33(31(46)42-39-21-23-9-4-6-11-26(23)34(35,36)37)29(25-10-5-7-12-27(25)41-43-38)48-30(40-33)22-13-15-24(16-14-22)47-20-8-19-44/h4-7,9-16,29,39,44H,8,17-21H2,1-3H3,(H,42,46)/t29-,33-/m0/s1.

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

tert-butyl 3-[(4S,5S)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[[2-(trifluoromethyl)phenyl]methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 682.70 g/mol, XLogP of 6.61, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(4S,5S)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[[2-(trifluoromethyl)phenyl]methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23863953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).