(4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide

C35H33FN8O4S — CID 23835975

About (4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide

(4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23835975) has the molecular formula C35H33FN8O4S and a molecular weight of 680.77 g/mol. Its IUPAC name is (4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23835975
• Molecular Formula: C35H33FN8O4S
• Molecular Weight: 680.77 g/mol
• Exact Mass: 680.23
• IUPAC Name: (4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: [N-]=[N+]=Nc1ccccc1C[C@@]1(C(=O)NCCSCc2ccc(F)cc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1N=[N+]=[N-]
• InChI: InChI=1S/C35H33FN8O4S/c36-27-14-10-24(11-15-27)23-49-21-18-39-34(46)35(22-26-6-1-3-8-30(26)41-43-37)32(29-7-2-4-9-31(29)42-44-38)48-33(40-35)25-12-16-28(17-13-25)47-20-5-19-45/h1-4,6-17,32,45H,5,18-23H2,(H,39,46)/t32-,35-/m1/s1
• InChIKey: PQCQGPXFSQYBBH-FHPVIJFVSA-N
• XLogP: 8.02
• TPSA: 177.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.77
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23835975) is (4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

What is the SMILES notation for (4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The canonical SMILES for (4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is [N-]=[N+]=Nc1ccccc1C[C@@]1(C(=O)NCCSCc2ccc(F)cc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1N=[N+]=[N-].

What is the InChIKey of (4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The InChIKey is PQCQGPXFSQYBBH-FHPVIJFVSA-N. The full InChI is InChI=1S/C35H33FN8O4S/c36-27-14-10-24(11-15-27)23-49-21-18-39-34(46)35(22-26-6-1-3-8-30(26)41-43-37)32(29-7-2-4-9-31(29)42-44-38)48-33(40-35)25-12-16-28(17-13-25)47-20-5-19-45/h1-4,6-17,32,45H,5,18-23H2,(H,39,46)/t32-,35-/m1/s1.

What are the key properties of (4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

(4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 680.77 g/mol, XLogP of 8.02, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23835975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).