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

C34H32Br2N2O4 — CID 23892124

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

(4R,5R)-5-(2-bromophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23892124) has the molecular formula C34H32Br2N2O4 and a molecular weight of 692.45 g/mol. Its IUPAC name is (4R,5R)-5-(2-bromophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-5-(2-bromophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23892124
• Molecular Formula: C34H32Br2N2O4
• Molecular Weight: 692.45 g/mol
• Exact Mass: 690.07
• IUPAC Name: (4R,5R)-5-(2-bromophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: Cc1cccc(CNC(=O)[C@]2(Cc3ccccc3Br)N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccccc2Br)c1
• InChI: InChI=1S/C34H32Br2N2O4/c1-23-8-6-9-24(20-23)22-37-33(40)34(21-26-10-2-4-12-29(26)35)31(28-11-3-5-13-30(28)36)42-32(38-34)25-14-16-27(17-15-25)41-19-7-18-39/h2-6,8-17,20,31,39H,7,18-19,21-22H2,1H3,(H,37,40)/t31-,34-/m1/s1
• InChIKey: IAYHHRCDMOENTA-QIKUIUABSA-N
• XLogP: 7.10
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.45
LogP ≤ 5	7.10
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)-5-(2-bromophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-5-(2-bromophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide (CID 23892124) is (4R,5R)-5-(2-bromophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-5-(2-bromophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide is Cc1cccc(CNC(=O)[C@]2(Cc3ccccc3Br)N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccccc2Br)c1.

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

The InChIKey is IAYHHRCDMOENTA-QIKUIUABSA-N. The full InChI is InChI=1S/C34H32Br2N2O4/c1-23-8-6-9-24(20-23)22-37-33(40)34(21-26-10-2-4-12-29(26)35)31(28-11-3-5-13-30(28)36)42-32(38-34)25-14-16-27(17-15-25)41-19-7-18-39/h2-6,8-17,20,31,39H,7,18-19,21-22H2,1H3,(H,37,40)/t31-,34-/m1/s1.

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

(4R,5R)-5-(2-bromophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 692.45 g/mol, XLogP of 7.10, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-(2-bromophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23892124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).