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

C35H36F6N6O6 — CID 23806964

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

tert-butyl 3-[(4S,5S)-5-(2-azidophenyl)-4-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23806964) has the molecular formula C35H36F6N6O6 and a molecular weight of 750.70 g/mol. Its IUPAC name is tert-butyl 3-[(4S,5S)-5-(2-azidophenyl)-4-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(4S,5S)-5-(2-azidophenyl)-4-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23806964
• Molecular Formula: C35H36F6N6O6
• Molecular Weight: 750.70 g/mol
• Exact Mass: 750.26
• IUPAC Name: tert-butyl 3-[(4S,5S)-5-(2-azidophenyl)-4-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
• SMILES: CC(C)(C)OC(=O)CC[C@]1(C(=O)NNCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1N=[N+]=[N-]
• InChI: InChI=1S/C35H36F6N6O6/c1-32(2,3)53-28(49)13-14-33(31(50)46-43-20-21-17-23(34(36,37)38)19-24(18-21)35(39,40)41)29(26-7-4-5-8-27(26)45-47-42)52-30(44-33)22-9-11-25(12-10-22)51-16-6-15-48/h4-5,7-12,17-19,29,43,48H,6,13-16,20H2,1-3H3,(H,46,50)/t29-,33-/m0/s1
• InChIKey: ZEOFNCOBQCNFHJ-ZQAZVOLISA-N
• XLogP: 7.63
• TPSA: 167.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.70
LogP ≤ 5	7.63
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)-4-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

The IUPAC name of tert-butyl 3-[(4S,5S)-5-(2-azidophenyl)-4-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (CID 23806964) is tert-butyl 3-[(4S,5S)-5-(2-azidophenyl)-4-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate.

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

The canonical SMILES for tert-butyl 3-[(4S,5S)-5-(2-azidophenyl)-4-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate is CC(C)(C)OC(=O)CC[C@]1(C(=O)NNCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1N=[N+]=[N-].

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

The InChIKey is ZEOFNCOBQCNFHJ-ZQAZVOLISA-N. The full InChI is InChI=1S/C35H36F6N6O6/c1-32(2,3)53-28(49)13-14-33(31(50)46-43-20-21-17-23(34(36,37)38)19-24(18-21)35(39,40)41)29(26-7-4-5-8-27(26)45-47-42)52-30(44-33)22-9-11-25(12-10-22)51-16-6-15-48/h4-5,7-12,17-19,29,43,48H,6,13-16,20H2,1-3H3,(H,46,50)/t29-,33-/m0/s1.

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

tert-butyl 3-[(4S,5S)-5-(2-azidophenyl)-4-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 750.70 g/mol, XLogP of 7.63, 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)-4-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23806964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).