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

C36H37N5O4 — CID 23891846

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

(4R,5R)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N-(4-phenylbutyl)-5H-1,3-oxazole-4-carboxamide (PubChem CID 23891846) has the molecular formula C36H37N5O4 and a molecular weight of 603.72 g/mol. Its IUPAC name is (4R,5R)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N-(4-phenylbutyl)-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N-(4-phenylbutyl)-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23891846
• Molecular Formula: C36H37N5O4
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.28
• IUPAC Name: (4R,5R)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N-(4-phenylbutyl)-5H-1,3-oxazole-4-carboxamide
• SMILES: [N-]=[N+]=Nc1ccccc1C[C@@]1(C(=O)NCCCCc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1
• InChI: InChI=1S/C36H37N5O4/c37-41-40-32-18-8-7-17-30(32)26-36(35(43)38-23-10-9-14-27-12-3-1-4-13-27)33(28-15-5-2-6-16-28)45-34(39-36)29-19-21-31(22-20-29)44-25-11-24-42/h1-8,12-13,15-22,33,42H,9-11,14,23-26H2,(H,38,43)/t33-,36-/m1/s1
• InChIKey: GGANKDDCNPQZEP-YYFXGUOYSA-N
• XLogP: 7.03
• TPSA: 128.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	7.03
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-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N-(4-phenylbutyl)-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N-(4-phenylbutyl)-5H-1,3-oxazole-4-carboxamide (CID 23891846) is (4R,5R)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N-(4-phenylbutyl)-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N-(4-phenylbutyl)-5H-1,3-oxazole-4-carboxamide is [N-]=[N+]=Nc1ccccc1C[C@@]1(C(=O)NCCCCc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1.

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

The InChIKey is GGANKDDCNPQZEP-YYFXGUOYSA-N. The full InChI is InChI=1S/C36H37N5O4/c37-41-40-32-18-8-7-17-30(32)26-36(35(43)38-23-10-9-14-27-12-3-1-4-13-27)33(28-15-5-2-6-16-28)45-34(39-36)29-19-21-31(22-20-29)44-25-11-24-42/h1-8,12-13,15-22,33,42H,9-11,14,23-26H2,(H,38,43)/t33-,36-/m1/s1.

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

(4R,5R)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N-(4-phenylbutyl)-5H-1,3-oxazole-4-carboxamide has a molecular weight of 603.72 g/mol, XLogP of 7.03, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N-(4-phenylbutyl)-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23891846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).