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

C34H31FN8O4 — CID 23919425

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

(4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23919425) has the molecular formula C34H31FN8O4 and a molecular weight of 634.67 g/mol. Its IUPAC name is (4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-N-[2-(2-fluorophenyl)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-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23919425
• Molecular Formula: C34H31FN8O4
• Molecular Weight: 634.67 g/mol
• Exact Mass: 634.25
• IUPAC Name: (4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: [N-]=[N+]=Nc1ccccc1C[C@@]1(C(=O)NCCc2ccccc2F)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1N=[N+]=[N-]
• InChI: InChI=1S/C34H31FN8O4/c35-28-11-4-1-8-23(28)18-19-38-33(45)34(22-25-9-2-5-12-29(25)40-42-36)31(27-10-3-6-13-30(27)41-43-37)47-32(39-34)24-14-16-26(17-15-24)46-21-7-20-44/h1-6,8-17,31,44H,7,18-22H2,(H,38,45)/t31-,34-/m1/s1
• InChIKey: UTOOZKSYWXXBPI-QIKUIUABSA-N
• XLogP: 7.33
• TPSA: 177.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.67
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(2-fluorophenyl)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-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23919425) is (4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-N-[2-(2-fluorophenyl)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-(2-fluorophenyl)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-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is [N-]=[N+]=Nc1ccccc1C[C@@]1(C(=O)NCCc2ccccc2F)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-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The InChIKey is UTOOZKSYWXXBPI-QIKUIUABSA-N. The full InChI is InChI=1S/C34H31FN8O4/c35-28-11-4-1-8-23(28)18-19-38-33(45)34(22-25-9-2-5-12-29(25)40-42-36)31(27-10-3-6-13-30(27)41-43-37)47-32(39-34)24-14-16-26(17-15-24)46-21-7-20-44/h1-6,8-17,31,44H,7,18-22H2,(H,38,45)/t31-,34-/m1/s1.

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

(4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 634.67 g/mol, XLogP of 7.33, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23919425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).