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

C35H34N8O4 — CID 23836041

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

(4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23836041) has the molecular formula C35H34N8O4 and a molecular weight of 630.71 g/mol. Its IUPAC name is (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23836041
• Molecular Formula: C35H34N8O4
• Molecular Weight: 630.71 g/mol
• Exact Mass: 630.27
• IUPAC Name: (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: Cc1cccc(CNC(=O)[C@]2(Cc3ccccc3N=[N+]=[N-])N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccccc2CN=[N+]=[N-])c1
• InChI: InChI=1S/C35H34N8O4/c1-24-8-6-9-25(20-24)22-38-34(45)35(21-27-10-3-5-13-31(27)41-43-37)32(30-12-4-2-11-28(30)23-39-42-36)47-33(40-35)26-14-16-29(17-15-26)46-19-7-18-44/h2-6,8-17,20,32,44H,7,18-19,21-23H2,1H3,(H,38,45)/t32-,35-/m1/s1
• InChIKey: OATIEQSGHVLVKW-FHPVIJFVSA-N
• XLogP: 7.32
• 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	630.71
LogP ≤ 5	7.32
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-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide (CID 23836041) is (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide is Cc1cccc(CNC(=O)[C@]2(Cc3ccccc3N=[N+]=[N-])N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccccc2CN=[N+]=[N-])c1.

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

The InChIKey is OATIEQSGHVLVKW-FHPVIJFVSA-N. The full InChI is InChI=1S/C35H34N8O4/c1-24-8-6-9-25(20-24)22-38-34(45)35(21-27-10-3-5-13-31(27)41-43-37)32(30-12-4-2-11-28(30)23-39-42-36)47-33(40-35)26-14-16-29(17-15-26)46-19-7-18-44/h2-6,8-17,20,32,44H,7,18-19,21-23H2,1H3,(H,38,45)/t32-,35-/m1/s1.

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

(4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 630.71 g/mol, XLogP of 7.32, 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-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23836041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).