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

C35H35N5O4 — CID 23976033

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

(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23976033) has the molecular formula C35H35N5O4 and a molecular weight of 589.70 g/mol. Its IUPAC name is (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23976033
• Molecular Formula: C35H35N5O4
• Molecular Weight: 589.70 g/mol
• Exact Mass: 589.27
• IUPAC Name: (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide
• SMILES: Cc1cccc(CNC(=O)[C@]2(Cc3ccccc3CN=[N+]=[N-])N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccccc2)c1
• InChI: InChI=1S/C35H35N5O4/c1-25-9-7-10-26(21-25)23-37-34(42)35(22-29-13-5-6-14-30(29)24-38-40-36)32(27-11-3-2-4-12-27)44-33(39-35)28-15-17-31(18-16-28)43-20-8-19-41/h2-7,9-18,21,32,41H,8,19-20,22-24H2,1H3,(H,37,42)/t32-,35-/m1/s1
• InChIKey: RSAFSWCKBRIZOI-FHPVIJFVSA-N
• XLogP: 6.38
• TPSA: 128.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.70
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide (CID 23976033) is (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide is Cc1cccc(CNC(=O)[C@]2(Cc3ccccc3CN=[N+]=[N-])N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccccc2)c1.

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

The InChIKey is RSAFSWCKBRIZOI-FHPVIJFVSA-N. The full InChI is InChI=1S/C35H35N5O4/c1-25-9-7-10-26(21-25)23-37-34(42)35(22-29-13-5-6-14-30(29)24-38-40-36)32(27-11-3-2-4-12-27)44-33(39-35)28-15-17-31(18-16-28)43-20-8-19-41/h2-7,9-18,21,32,41H,8,19-20,22-24H2,1H3,(H,37,42)/t32-,35-/m1/s1.

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

(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 589.70 g/mol, XLogP of 6.38, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23976033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).