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

C40H37BrN2O4 — CID 23891362

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

(4R,5R)-4-[(2-bromophenyl)methyl]-N-(2,2-diphenylethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23891362) has the molecular formula C40H37BrN2O4 and a molecular weight of 689.65 g/mol. Its IUPAC name is (4R,5R)-4-[(2-bromophenyl)methyl]-N-(2,2-diphenylethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[(2-bromophenyl)methyl]-N-(2,2-diphenylethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23891362
• Molecular Formula: C40H37BrN2O4
• Molecular Weight: 689.65 g/mol
• Exact Mass: 688.19
• IUPAC Name: (4R,5R)-4-[(2-bromophenyl)methyl]-N-(2,2-diphenylethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide
• SMILES: O=C(NCC(c1ccccc1)c1ccccc1)[C@]1(Cc2ccccc2Br)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1
• InChI: InChI=1S/C40H37BrN2O4/c41-36-20-11-10-19-33(36)27-40(39(45)42-28-35(29-13-4-1-5-14-29)30-15-6-2-7-16-30)37(31-17-8-3-9-18-31)47-38(43-40)32-21-23-34(24-22-32)46-26-12-25-44/h1-11,13-24,35,37,44H,12,25-28H2,(H,42,45)/t37-,40-/m1/s1
• InChIKey: NBGPTIVJSFYLSF-PILPWRDFSA-N
• XLogP: 7.66
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.65
LogP ≤ 5	7.66
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]-N-(2,2-diphenylethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-[(2-bromophenyl)methyl]-N-(2,2-diphenylethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide (CID 23891362) is (4R,5R)-4-[(2-bromophenyl)methyl]-N-(2,2-diphenylethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[(2-bromophenyl)methyl]-N-(2,2-diphenylethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide is O=C(NCC(c1ccccc1)c1ccccc1)[C@]1(Cc2ccccc2Br)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1.

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

The InChIKey is NBGPTIVJSFYLSF-PILPWRDFSA-N. The full InChI is InChI=1S/C40H37BrN2O4/c41-36-20-11-10-19-33(36)27-40(39(45)42-28-35(29-13-4-1-5-14-29)30-15-6-2-7-16-30)37(31-17-8-3-9-18-31)47-38(43-40)32-21-23-34(24-22-32)46-26-12-25-44/h1-11,13-24,35,37,44H,12,25-28H2,(H,42,45)/t37-,40-/m1/s1.

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

(4R,5R)-4-[(2-bromophenyl)methyl]-N-(2,2-diphenylethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 689.65 g/mol, XLogP of 7.66, 13 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]-N-(2,2-diphenylethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23891362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).