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

C35H34BrN5O4 — CID 23749212

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

(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23749212) has the molecular formula C35H34BrN5O4 and a molecular weight of 668.59 g/mol. Its IUPAC name is (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23749212
• Molecular Formula: C35H34BrN5O4
• Molecular Weight: 668.59 g/mol
• Exact Mass: 667.18
• IUPAC Name: (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: Cc1cccc(CNC(=O)[C@]2(Cc3ccccc3CN=[N+]=[N-])N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccccc2Br)c1
• InChI: InChI=1S/C35H34BrN5O4/c1-24-8-6-9-25(20-24)22-38-34(43)35(21-27-10-2-3-11-28(27)23-39-41-37)32(30-12-4-5-13-31(30)36)45-33(40-35)26-14-16-29(17-15-26)44-19-7-18-42/h2-6,8-17,20,32,42H,7,18-19,21-23H2,1H3,(H,38,43)/t32-,35-/m1/s1
• InChIKey: GQIFBLWUWLRVJZ-FHPVIJFVSA-N
• XLogP: 7.15
• 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	7.15
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]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide (CID 23749212) is (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide is Cc1cccc(CNC(=O)[C@]2(Cc3ccccc3CN=[N+]=[N-])N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccccc2Br)c1.

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

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

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

(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 668.59 g/mol, XLogP of 7.15, 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-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23749212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).