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

C36H35Cl2N5O6 — CID 23807320

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

(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2,4-dichlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23807320) has the molecular formula C36H35Cl2N5O6 and a molecular weight of 704.61 g/mol. Its IUPAC name is (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2,4-dichlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2,4-dichlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23807320
• Molecular Formula: C36H35Cl2N5O6
• Molecular Weight: 704.61 g/mol
• Exact Mass: 703.20
• IUPAC Name: (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2,4-dichlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: COc1cccc(CNC(=O)[C@]2(Cc3ccccc3CN=[N+]=[N-])N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccc(Cl)cc2Cl)c1OC
• InChI: InChI=1S/C36H35Cl2N5O6/c1-46-31-10-5-9-26(32(31)47-2)21-40-35(45)36(20-24-7-3-4-8-25(24)22-41-43-39)33(29-16-13-27(37)19-30(29)38)49-34(42-36)23-11-14-28(15-12-23)48-18-6-17-44/h3-5,7-16,19,33,44H,6,17-18,20-22H2,1-2H3,(H,40,45)/t33-,36-/m1/s1
• InChIKey: AINMJJMNPQTDOA-YYFXGUOYSA-N
• XLogP: 7.40
• TPSA: 147.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.61
LogP ≤ 5	7.40
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)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2,4-dichlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2,4-dichlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23807320) is (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2,4-dichlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2,4-dichlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is COc1cccc(CNC(=O)[C@]2(Cc3ccccc3CN=[N+]=[N-])N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccc(Cl)cc2Cl)c1OC.

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

The InChIKey is AINMJJMNPQTDOA-YYFXGUOYSA-N. The full InChI is InChI=1S/C36H35Cl2N5O6/c1-46-31-10-5-9-26(32(31)47-2)21-40-35(45)36(20-24-7-3-4-8-25(24)22-41-43-39)33(29-16-13-27(37)19-30(29)38)49-34(42-36)23-11-14-28(15-12-23)48-18-6-17-44/h3-5,7-16,19,33,44H,6,17-18,20-22H2,1-2H3,(H,40,45)/t33-,36-/m1/s1.

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

(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2,4-dichlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 704.61 g/mol, XLogP of 7.40, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2,4-dichlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23807320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).