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

C34H33BrN2O4 — CID 23920113

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

(4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23920113) has the molecular formula C34H33BrN2O4 and a molecular weight of 613.55 g/mol. Its IUPAC name is (4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23920113
• Molecular Formula: C34H33BrN2O4
• Molecular Weight: 613.55 g/mol
• Exact Mass: 612.16
• IUPAC Name: (4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: Cc1cccc(CNC(=O)[C@]2(Cc3ccccc3)N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccc(Br)cc2)c1
• InChI: InChI=1S/C34H33BrN2O4/c1-24-7-5-10-26(21-24)23-36-33(39)34(22-25-8-3-2-4-9-25)31(27-11-15-29(35)16-12-27)41-32(37-34)28-13-17-30(18-14-28)40-20-6-19-38/h2-5,7-18,21,31,38H,6,19-20,22-23H2,1H3,(H,36,39)/t31-,34-/m1/s1
• InChIKey: JDOIVSRMUDQPJT-QIKUIUABSA-N
• XLogP: 6.33
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.55
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide (CID 23920113) is (4R,5R)-4-benzyl-5-(4-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-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide?

The canonical SMILES for (4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide is Cc1cccc(CNC(=O)[C@]2(Cc3ccccc3)N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccc(Br)cc2)c1.

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

The InChIKey is JDOIVSRMUDQPJT-QIKUIUABSA-N. The full InChI is InChI=1S/C34H33BrN2O4/c1-24-7-5-10-26(21-24)23-36-33(39)34(22-25-8-3-2-4-9-25)31(27-11-15-29(35)16-12-27)41-32(37-34)28-13-17-30(18-14-28)40-20-6-19-38/h2-5,7-18,21,31,38H,6,19-20,22-23H2,1H3,(H,36,39)/t31-,34-/m1/s1.

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

(4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 613.55 g/mol, XLogP of 6.33, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23920113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).