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

C33H28F2N8O4 — CID 23891348

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

(4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-N-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23891348) has the molecular formula C33H28F2N8O4 and a molecular weight of 638.63 g/mol. Its IUPAC name is (4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-N-[(3,5-difluorophenyl)methyl]-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-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23891348
• Molecular Formula: C33H28F2N8O4
• Molecular Weight: 638.63 g/mol
• Exact Mass: 638.22
• IUPAC Name: (4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-N-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: [N-]=[N+]=Nc1ccccc1C[C@@]1(C(=O)NCc2cc(F)cc(F)c2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1N=[N+]=[N-]
• InChI: InChI=1S/C33H28F2N8O4/c34-24-16-21(17-25(35)18-24)20-38-32(45)33(19-23-6-1-3-8-28(23)40-42-36)30(27-7-2-4-9-29(27)41-43-37)47-31(39-33)22-10-12-26(13-11-22)46-15-5-14-44/h1-4,6-13,16-18,30,44H,5,14-15,19-20H2,(H,38,45)/t30-,33-/m1/s1
• InChIKey: QKCIWIVBEQVWPD-LXANVCGNSA-N
• XLogP: 7.43
• TPSA: 177.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.63
LogP ≤ 5	7.43
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-[(3,5-difluorophenyl)methyl]-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-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23891348) is (4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-N-[(3,5-difluorophenyl)methyl]-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-[(3,5-difluorophenyl)methyl]-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-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is [N-]=[N+]=Nc1ccccc1C[C@@]1(C(=O)NCc2cc(F)cc(F)c2)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-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The InChIKey is QKCIWIVBEQVWPD-LXANVCGNSA-N. The full InChI is InChI=1S/C33H28F2N8O4/c34-24-16-21(17-25(35)18-24)20-38-32(45)33(19-23-6-1-3-8-28(23)40-42-36)30(27-7-2-4-9-29(27)41-43-37)47-31(39-33)22-10-12-26(13-11-22)46-15-5-14-44/h1-4,6-13,16-18,30,44H,5,14-15,19-20H2,(H,38,45)/t30-,33-/m1/s1.

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

(4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-N-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 638.63 g/mol, XLogP of 7.43, 13 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-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23891348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).