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

C35H35BrN2O6 — CID 23920042

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

(4R,5R)-4-[(2-bromophenyl)methyl]-N-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23920042) has the molecular formula C35H35BrN2O6 and a molecular weight of 659.58 g/mol. Its IUPAC name is (4R,5R)-4-[(2-bromophenyl)methyl]-N-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[(2-bromophenyl)methyl]-N-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23920042
• Molecular Formula: C35H35BrN2O6
• Molecular Weight: 659.58 g/mol
• Exact Mass: 658.17
• IUPAC Name: (4R,5R)-4-[(2-bromophenyl)methyl]-N-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide
• SMILES: COc1cccc(CNC(=O)[C@]2(Cc3ccccc3Br)N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccccc2)c1OC
• InChI: InChI=1S/C35H35BrN2O6/c1-41-30-15-8-13-27(31(30)42-2)23-37-34(40)35(22-26-12-6-7-14-29(26)36)32(24-10-4-3-5-11-24)44-33(38-35)25-16-18-28(19-17-25)43-21-9-20-39/h3-8,10-19,32,39H,9,20-23H2,1-2H3,(H,37,40)/t32-,35-/m1/s1
• InChIKey: BBQBIFAFAVFJCC-FHPVIJFVSA-N
• XLogP: 6.04
• TPSA: 98.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.58
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R,5R)-4-[(2-bromophenyl)methyl]-N-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide (CID 23920042) is (4R,5R)-4-[(2-bromophenyl)methyl]-N-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[(2-bromophenyl)methyl]-N-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide is COc1cccc(CNC(=O)[C@]2(Cc3ccccc3Br)N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccccc2)c1OC.

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

The InChIKey is BBQBIFAFAVFJCC-FHPVIJFVSA-N. The full InChI is InChI=1S/C35H35BrN2O6/c1-41-30-15-8-13-27(31(30)42-2)23-37-34(40)35(22-26-12-6-7-14-29(26)36)32(24-10-4-3-5-11-24)44-33(38-35)25-16-18-28(19-17-25)43-21-9-20-39/h3-8,10-19,32,39H,9,20-23H2,1-2H3,(H,37,40)/t32-,35-/m1/s1.

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

(4R,5R)-4-[(2-bromophenyl)methyl]-N-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 659.58 g/mol, XLogP of 6.04, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[(2-bromophenyl)methyl]-N-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23920042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).