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

C42H41BrN2O4 — CID 23836100

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

(4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(4-phenylbutyl)-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide (PubChem CID 23836100) has the molecular formula C42H41BrN2O4 and a molecular weight of 717.70 g/mol. Its IUPAC name is (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(4-phenylbutyl)-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(4-phenylbutyl)-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23836100
• Molecular Formula: C42H41BrN2O4
• Molecular Weight: 717.70 g/mol
• Exact Mass: 716.22
• IUPAC Name: (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(4-phenylbutyl)-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide
• SMILES: O=C(NCCCCc1ccccc1)[C@]1(Cc2ccccc2Br)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C42H41BrN2O4/c43-38-18-8-7-17-36(38)30-42(41(47)44-27-10-9-14-31-12-3-1-4-13-31)39(34-21-19-33(20-22-34)32-15-5-2-6-16-32)49-40(45-42)35-23-25-37(26-24-35)48-29-11-28-46/h1-8,12-13,15-26,39,46H,9-11,14,27-30H2,(H,44,47)/t39-,42-/m1/s1
• InChIKey: DBYPVIUDGQOEPB-OLBRMRTOSA-N
• XLogP: 8.52
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.70
LogP ≤ 5	8.52
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-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(4-phenylbutyl)-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(4-phenylbutyl)-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide (CID 23836100) is (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(4-phenylbutyl)-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(4-phenylbutyl)-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide is O=C(NCCCCc1ccccc1)[C@]1(Cc2ccccc2Br)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1.

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

The InChIKey is DBYPVIUDGQOEPB-OLBRMRTOSA-N. The full InChI is InChI=1S/C42H41BrN2O4/c43-38-18-8-7-17-36(38)30-42(41(47)44-27-10-9-14-31-12-3-1-4-13-31)39(34-21-19-33(20-22-34)32-15-5-2-6-16-32)49-40(45-42)35-23-25-37(26-24-35)48-29-11-28-46/h1-8,12-13,15-26,39,46H,9-11,14,27-30H2,(H,44,47)/t39-,42-/m1/s1.

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

(4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(4-phenylbutyl)-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide has a molecular weight of 717.70 g/mol, XLogP of 8.52, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(4-phenylbutyl)-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23836100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).