(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-(2,2-diphenylethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide

C47H44N2O6S — CID 23892176

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

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-(2,2-diphenylethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide (PubChem CID 23892176) has the molecular formula C47H44N2O6S and a molecular weight of 764.94 g/mol. Its IUPAC name is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-(2,2-diphenylethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-(2,2-diphenylethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23892176
• Molecular Formula: C47H44N2O6S
• Molecular Weight: 764.94 g/mol
• Exact Mass: 764.29
• IUPAC Name: (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-(2,2-diphenylethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide
• SMILES: O=C(NCC(c1ccccc1)c1ccccc1)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C47H44N2O6S/c50-31-13-32-54-41-28-26-40(27-29-41)45-49-47(30-33-56(52,53)42-20-11-4-12-21-42,44(55-45)39-24-22-36(23-25-39)35-14-5-1-6-15-35)46(51)48-34-43(37-16-7-2-8-17-37)38-18-9-3-10-19-38/h1-12,14-29,43-44,50H,13,30-34H2,(H,48,51)/t44-,47-/m1/s1
• InChIKey: MWWXKBSILHTXBZ-GVBTYHKLSA-N
• XLogP: 8.18
• TPSA: 114.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.94
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-(2,2-diphenylethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide (CID 23892176) is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-(2,2-diphenylethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-(2,2-diphenylethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide is O=C(NCC(c1ccccc1)c1ccccc1)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1.

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

The InChIKey is MWWXKBSILHTXBZ-GVBTYHKLSA-N. The full InChI is InChI=1S/C47H44N2O6S/c50-31-13-32-54-41-28-26-40(27-29-41)45-49-47(30-33-56(52,53)42-20-11-4-12-21-42,44(55-45)39-24-22-36(23-25-39)35-14-5-1-6-15-35)46(51)48-34-43(37-16-7-2-8-17-37)38-18-9-3-10-19-38/h1-12,14-29,43-44,50H,13,30-34H2,(H,48,51)/t44-,47-/m1/s1.

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

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-(2,2-diphenylethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide has a molecular weight of 764.94 g/mol, XLogP of 8.18, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-(2,2-diphenylethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23892176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).