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

C31H36N6O4 — CID 23919368

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

(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23919368) has the molecular formula C31H36N6O4 and a molecular weight of 556.67 g/mol. Its IUPAC name is (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23919368
• Molecular Formula: C31H36N6O4
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.28
• IUPAC Name: (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide
• SMILES: C[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(Cc1ccccc1CN=[N+]=[N-])C(=O)NCc1ccc(N(C)C)cc1
• InChI: InChI=1S/C31H36N6O4/c1-22-31(19-25-7-4-5-8-26(25)21-34-36-32,30(39)33-20-23-9-13-27(14-10-23)37(2)3)35-29(41-22)24-11-15-28(16-12-24)40-18-6-17-38/h4-5,7-16,22,38H,6,17-21H2,1-3H3,(H,33,39)/t22-,31-/m1/s1
• InChIKey: VQOKFVKWYWCYBH-JPZYQRIQSA-N
• XLogP: 4.79
• TPSA: 132.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	4.79
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': 'anil_di_alk_E(186)', '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'}

Frequently Asked Questions

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

The IUPAC name of (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide (CID 23919368) is (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide is C[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(Cc1ccccc1CN=[N+]=[N-])C(=O)NCc1ccc(N(C)C)cc1.

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

The InChIKey is VQOKFVKWYWCYBH-JPZYQRIQSA-N. The full InChI is InChI=1S/C31H36N6O4/c1-22-31(19-25-7-4-5-8-26(25)21-34-36-32,30(39)33-20-23-9-13-27(14-10-23)37(2)3)35-29(41-22)24-11-15-28(16-12-24)40-18-6-17-38/h4-5,7-16,22,38H,6,17-21H2,1-3H3,(H,33,39)/t22-,31-/m1/s1.

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

(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 556.67 g/mol, XLogP of 4.79, 13 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-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23919368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).