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

C34H32BrClN2O4 — CID 23777477

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

(4R,5R)-4-benzyl-5-(2-bromophenyl)-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23777477) has the molecular formula C34H32BrClN2O4 and a molecular weight of 648.00 g/mol. Its IUPAC name is (4R,5R)-4-benzyl-5-(2-bromophenyl)-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-benzyl-5-(2-bromophenyl)-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23777477
• Molecular Formula: C34H32BrClN2O4
• Molecular Weight: 648.00 g/mol
• Exact Mass: 646.12
• IUPAC Name: (4R,5R)-4-benzyl-5-(2-bromophenyl)-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: O=C(NCCc1ccc(Cl)cc1)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1Br
• InChI: InChI=1S/C34H32BrClN2O4/c35-30-10-5-4-9-29(30)31-34(23-25-7-2-1-3-8-25,33(40)37-20-19-24-11-15-27(36)16-12-24)38-32(42-31)26-13-17-28(18-14-26)41-22-6-21-39/h1-5,7-18,31,39H,6,19-23H2,(H,37,40)/t31-,34-/m1/s1
• InChIKey: SWJZYUAQBCLHPQ-QIKUIUABSA-N
• XLogP: 6.72
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.00
LogP ≤ 5	6.72
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-(2-bromophenyl)-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-benzyl-5-(2-bromophenyl)-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23777477) is (4R,5R)-4-benzyl-5-(2-bromophenyl)-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-benzyl-5-(2-bromophenyl)-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is O=C(NCCc1ccc(Cl)cc1)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1Br.

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

The InChIKey is SWJZYUAQBCLHPQ-QIKUIUABSA-N. The full InChI is InChI=1S/C34H32BrClN2O4/c35-30-10-5-4-9-29(30)31-34(23-25-7-2-1-3-8-25,33(40)37-20-19-24-11-15-27(36)16-12-24)38-32(42-31)26-13-17-28(18-14-26)41-22-6-21-39/h1-5,7-18,31,39H,6,19-23H2,(H,37,40)/t31-,34-/m1/s1.

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

(4R,5R)-4-benzyl-5-(2-bromophenyl)-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 648.00 g/mol, XLogP of 6.72, 12 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-(2-bromophenyl)-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23777477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).