(4R,5R)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide

C36H36ClN5O6S — CID 23835257

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

(4R,5R)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23835257) has the molecular formula C36H36ClN5O6S and a molecular weight of 702.23 g/mol. Its IUPAC name is (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23835257
• Molecular Formula: C36H36ClN5O6S
• Molecular Weight: 702.23 g/mol
• Exact Mass: 701.21
• IUPAC Name: (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: [N-]=[N+]=NCc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(CCS(=O)(=O)c1ccccc1)C(=O)NCCc1ccc(Cl)cc1
• InChI: InChI=1S/C36H36ClN5O6S/c37-29-15-11-26(12-16-29)19-21-39-35(44)36(20-24-49(45,46)31-8-2-1-3-9-31)33(32-10-5-4-7-28(32)25-40-42-38)48-34(41-36)27-13-17-30(18-14-27)47-23-6-22-43/h1-5,7-18,33,43H,6,19-25H2,(H,39,44)/t33-,36-/m1/s1
• InChIKey: PLUFLGDHRDHRIJ-YYFXGUOYSA-N
• XLogP: 6.39
• TPSA: 163.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.23
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(benzenesulfonyl)ethyl]-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23835257) is (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is [N-]=[N+]=NCc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(CCS(=O)(=O)c1ccccc1)C(=O)NCCc1ccc(Cl)cc1.

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

The InChIKey is PLUFLGDHRDHRIJ-YYFXGUOYSA-N. The full InChI is InChI=1S/C36H36ClN5O6S/c37-29-15-11-26(12-16-29)19-21-39-35(44)36(20-24-49(45,46)31-8-2-1-3-9-31)33(32-10-5-4-7-28(32)25-40-42-38)48-34(41-36)27-13-17-30(18-14-27)47-23-6-22-43/h1-5,7-18,33,43H,6,19-25H2,(H,39,44)/t33-,36-/m1/s1.

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

(4R,5R)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 702.23 g/mol, XLogP of 6.39, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23835257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).