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

C35H34ClN5O4 — CID 23778200

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

(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[2-(3-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23778200) has the molecular formula C35H34ClN5O4 and a molecular weight of 624.14 g/mol. Its IUPAC name is (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[2-(3-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[2-(3-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23778200
• Molecular Formula: C35H34ClN5O4
• Molecular Weight: 624.14 g/mol
• Exact Mass: 623.23
• IUPAC Name: (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[2-(3-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide
• SMILES: [N-]=[N+]=NCc1ccccc1C[C@@]1(C(=O)NCCc2cccc(Cl)c2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1
• InChI: InChI=1S/C35H34ClN5O4/c36-30-13-6-8-25(22-30)18-19-38-34(43)35(23-28-11-4-5-12-29(28)24-39-41-37)32(26-9-2-1-3-10-26)45-33(40-35)27-14-16-31(17-15-27)44-21-7-20-42/h1-6,8-17,22,32,42H,7,18-21,23-24H2,(H,38,43)/t32-,35-/m1/s1
• InChIKey: LPPFOYVUCALLAD-FHPVIJFVSA-N
• XLogP: 6.77
• TPSA: 128.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.14
LogP ≤ 5	6.77
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]-N-[2-(3-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[2-(3-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide (CID 23778200) is (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[2-(3-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[2-(3-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide is [N-]=[N+]=NCc1ccccc1C[C@@]1(C(=O)NCCc2cccc(Cl)c2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1.

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

The InChIKey is LPPFOYVUCALLAD-FHPVIJFVSA-N. The full InChI is InChI=1S/C35H34ClN5O4/c36-30-13-6-8-25(22-30)18-19-38-34(43)35(23-28-11-4-5-12-29(28)24-39-41-37)32(26-9-2-1-3-10-26)45-33(40-35)27-14-16-31(17-15-27)44-21-7-20-42/h1-6,8-17,22,32,42H,7,18-21,23-24H2,(H,38,43)/t32-,35-/m1/s1.

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

(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[2-(3-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 624.14 g/mol, XLogP of 6.77, 14 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]-N-[2-(3-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23778200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).