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

C39H34Br2N2O4S — CID 23947414

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

(4R,5R)-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2-phenylsulfanylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23947414) has the molecular formula C39H34Br2N2O4S and a molecular weight of 786.59 g/mol. Its IUPAC name is (4R,5R)-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2-phenylsulfanylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2-phenylsulfanylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23947414
• Molecular Formula: C39H34Br2N2O4S
• Molecular Weight: 786.59 g/mol
• Exact Mass: 784.06
• IUPAC Name: (4R,5R)-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2-phenylsulfanylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: O=C(NCc1ccccc1Sc1ccccc1)[C@]1(Cc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C39H34Br2N2O4S/c40-31-17-11-27(12-18-31)25-39(38(45)42-26-30-7-4-5-10-35(30)48-34-8-2-1-3-9-34)36(28-13-19-32(41)20-14-28)47-37(43-39)29-15-21-33(22-16-29)46-24-6-23-44/h1-5,7-22,36,44H,6,23-26H2,(H,42,45)/t36-,39-/m1/s1
• InChIKey: ZANHLSCVFFUSJN-AEGYFVCZSA-N
• XLogP: 8.94
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.59
LogP ≤ 5	8.94
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)-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2-phenylsulfanylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2-phenylsulfanylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide (CID 23947414) is (4R,5R)-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2-phenylsulfanylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2-phenylsulfanylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide is O=C(NCc1ccccc1Sc1ccccc1)[C@]1(Cc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Br)cc1.

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

The InChIKey is ZANHLSCVFFUSJN-AEGYFVCZSA-N. The full InChI is InChI=1S/C39H34Br2N2O4S/c40-31-17-11-27(12-18-31)25-39(38(45)42-26-30-7-4-5-10-35(30)48-34-8-2-1-3-9-34)36(28-13-19-32(41)20-14-28)47-37(43-39)29-15-21-33(22-16-29)46-24-6-23-44/h1-5,7-22,36,44H,6,23-26H2,(H,42,45)/t36-,39-/m1/s1.

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

(4R,5R)-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2-phenylsulfanylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 786.59 g/mol, XLogP of 8.94, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2-phenylsulfanylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23947414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).