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

C35H34BrN5O4 — CID 23975478

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

(4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23975478) has the molecular formula C35H34BrN5O4 and a molecular weight of 668.59 g/mol. Its IUPAC name is (4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23975478
• Molecular Formula: C35H34BrN5O4
• Molecular Weight: 668.59 g/mol
• Exact Mass: 667.18
• IUPAC Name: (4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: Cc1ccc(CCNC(=O)[C@]2(Cc3ccccc3N=[N+]=[N-])N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C35H34BrN5O4/c1-24-7-9-25(10-8-24)19-20-38-34(43)35(23-28-5-2-3-6-31(28)40-41-37)32(26-11-15-29(36)16-12-26)45-33(39-35)27-13-17-30(18-14-27)44-22-4-21-42/h2-3,5-18,32,42H,4,19-23H2,1H3,(H,38,43)/t32-,35-/m1/s1
• InChIKey: MUKRHRPJJHEDMA-FHPVIJFVSA-N
• XLogP: 7.32
• TPSA: 128.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.59
LogP ≤ 5	7.32
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]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide (CID 23975478) is (4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide is Cc1ccc(CCNC(=O)[C@]2(Cc3ccccc3N=[N+]=[N-])N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccc(Br)cc2)cc1.

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

The InChIKey is MUKRHRPJJHEDMA-FHPVIJFVSA-N. The full InChI is InChI=1S/C35H34BrN5O4/c1-24-7-9-25(10-8-24)19-20-38-34(43)35(23-28-5-2-3-6-31(28)40-41-37)32(26-11-15-29(36)16-12-26)45-33(39-35)27-13-17-30(18-14-27)44-22-4-21-42/h2-3,5-18,32,42H,4,19-23H2,1H3,(H,38,43)/t32-,35-/m1/s1.

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

(4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 668.59 g/mol, XLogP of 7.32, 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]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23975478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).