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

C34H30Cl3N5O4 — CID 23975481

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

(4R,5R)-4-[(2-azidophenyl)methyl]-N-[2-(2-chlorophenyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23975481) has the molecular formula C34H30Cl3N5O4 and a molecular weight of 679.00 g/mol. Its IUPAC name is (4R,5R)-4-[(2-azidophenyl)methyl]-N-[2-(2-chlorophenyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[(2-azidophenyl)methyl]-N-[2-(2-chlorophenyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23975481
• Molecular Formula: C34H30Cl3N5O4
• Molecular Weight: 679.00 g/mol
• Exact Mass: 677.14
• IUPAC Name: (4R,5R)-4-[(2-azidophenyl)methyl]-N-[2-(2-chlorophenyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: [N-]=[N+]=Nc1ccccc1C[C@@]1(C(=O)NCCc2ccccc2Cl)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C34H30Cl3N5O4/c35-25-12-15-27(29(37)20-25)31-34(21-24-7-2-4-9-30(24)41-42-38,33(44)39-17-16-22-6-1-3-8-28(22)36)40-32(46-31)23-10-13-26(14-11-23)45-19-5-18-43/h1-4,6-15,20,31,43H,5,16-19,21H2,(H,39,44)/t31-,34-/m1/s1
• InChIKey: OVKPRKKJLKIHAN-QIKUIUABSA-N
• XLogP: 8.21
• TPSA: 128.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.00
LogP ≤ 5	8.21
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]-N-[2-(2-chlorophenyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-[(2-azidophenyl)methyl]-N-[2-(2-chlorophenyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23975481) is (4R,5R)-4-[(2-azidophenyl)methyl]-N-[2-(2-chlorophenyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[(2-azidophenyl)methyl]-N-[2-(2-chlorophenyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is [N-]=[N+]=Nc1ccccc1C[C@@]1(C(=O)NCCc2ccccc2Cl)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Cl)cc1Cl.

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

The InChIKey is OVKPRKKJLKIHAN-QIKUIUABSA-N. The full InChI is InChI=1S/C34H30Cl3N5O4/c35-25-12-15-27(29(37)20-25)31-34(21-24-7-2-4-9-30(24)41-42-38,33(44)39-17-16-22-6-1-3-8-28(22)36)40-32(46-31)23-10-13-26(14-11-23)45-19-5-18-43/h1-4,6-15,20,31,43H,5,16-19,21H2,(H,39,44)/t31-,34-/m1/s1.

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

(4R,5R)-4-[(2-azidophenyl)methyl]-N-[2-(2-chlorophenyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 679.00 g/mol, XLogP of 8.21, 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-azidophenyl)methyl]-N-[2-(2-chlorophenyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23975481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).