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

C38H42N6O4 — CID 23892214

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

(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide (PubChem CID 23892214) has the molecular formula C38H42N6O4 and a molecular weight of 646.79 g/mol. Its IUPAC name is (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23892214
• Molecular Formula: C38H42N6O4
• Molecular Weight: 646.79 g/mol
• Exact Mass: 646.33
• IUPAC Name: (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide
• SMILES: CN(C)CCCNC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C38H42N6O4/c1-44(2)23-8-22-40-37(46)38(26-32-12-6-7-13-33(32)27-41-43-39)35(30-16-14-29(15-17-30)28-10-4-3-5-11-28)48-36(42-38)31-18-20-34(21-19-31)47-25-9-24-45/h3-7,10-21,35,45H,8-9,22-27H2,1-2H3,(H,40,46)/t35-,38-/m1/s1
• InChIKey: PISKHEZIFCIPLO-FOYYQAIFSA-N
• XLogP: 6.49
• TPSA: 132.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.79
LogP ≤ 5	6.49
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)-4-[[2-(azidomethyl)phenyl]methyl]-N-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide (CID 23892214) is (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide is CN(C)CCCNC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1.

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

The InChIKey is PISKHEZIFCIPLO-FOYYQAIFSA-N. The full InChI is InChI=1S/C38H42N6O4/c1-44(2)23-8-22-40-37(46)38(26-32-12-6-7-13-33(32)27-41-43-39)35(30-16-14-29(15-17-30)28-10-4-3-5-11-28)48-36(42-38)31-18-20-34(21-19-31)47-25-9-24-45/h3-7,10-21,35,45H,8-9,22-27H2,1-2H3,(H,40,46)/t35-,38-/m1/s1.

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

(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide has a molecular weight of 646.79 g/mol, XLogP of 6.49, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23892214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).