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

C36H37BrN2O5 — CID 23891389

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

(4R,5R)-4-benzyl-5-(4-bromophenyl)-N-[2-(2-ethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23891389) has the molecular formula C36H37BrN2O5 and a molecular weight of 657.60 g/mol. Its IUPAC name is (4R,5R)-4-benzyl-5-(4-bromophenyl)-N-[2-(2-ethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-benzyl-5-(4-bromophenyl)-N-[2-(2-ethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23891389
• Molecular Formula: C36H37BrN2O5
• Molecular Weight: 657.60 g/mol
• Exact Mass: 656.19
• IUPAC Name: (4R,5R)-4-benzyl-5-(4-bromophenyl)-N-[2-(2-ethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: CCOc1ccccc1CCNC(=O)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C36H37BrN2O5/c1-2-42-32-12-7-6-11-27(32)21-22-38-35(41)36(25-26-9-4-3-5-10-26)33(28-13-17-30(37)18-14-28)44-34(39-36)29-15-19-31(20-16-29)43-24-8-23-40/h3-7,9-20,33,40H,2,8,21-25H2,1H3,(H,38,41)/t33-,36-/m1/s1
• InChIKey: LQRRPNUJHCUOCZ-YYFXGUOYSA-N
• XLogP: 6.47
• TPSA: 89.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.60
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-N-[2-(2-ethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-benzyl-5-(4-bromophenyl)-N-[2-(2-ethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23891389) is (4R,5R)-4-benzyl-5-(4-bromophenyl)-N-[2-(2-ethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-benzyl-5-(4-bromophenyl)-N-[2-(2-ethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is CCOc1ccccc1CCNC(=O)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Br)cc1.

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

The InChIKey is LQRRPNUJHCUOCZ-YYFXGUOYSA-N. The full InChI is InChI=1S/C36H37BrN2O5/c1-2-42-32-12-7-6-11-27(32)21-22-38-35(41)36(25-26-9-4-3-5-10-26)33(28-13-17-30(37)18-14-28)44-34(39-36)29-15-19-31(20-16-29)43-24-8-23-40/h3-7,9-20,33,40H,2,8,21-25H2,1H3,(H,38,41)/t33-,36-/m1/s1.

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

(4R,5R)-4-benzyl-5-(4-bromophenyl)-N-[2-(2-ethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 657.60 g/mol, XLogP of 6.47, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-benzyl-5-(4-bromophenyl)-N-[2-(2-ethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23891389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).