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

C38H42N2O6S — CID 23807411

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

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-pentyl-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide (PubChem CID 23807411) has the molecular formula C38H42N2O6S and a molecular weight of 654.83 g/mol. Its IUPAC name is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-pentyl-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-pentyl-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23807411
• Molecular Formula: C38H42N2O6S
• Molecular Weight: 654.83 g/mol
• Exact Mass: 654.28
• IUPAC Name: (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-pentyl-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide
• SMILES: CCCCCNC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C38H42N2O6S/c1-2-3-10-25-39-37(42)38(24-28-47(43,44)34-14-8-5-9-15-34)35(31-18-16-30(17-19-31)29-12-6-4-7-13-29)46-36(40-38)32-20-22-33(23-21-32)45-27-11-26-41/h4-9,12-23,35,41H,2-3,10-11,24-28H2,1H3,(H,39,42)/t35-,38-/m1/s1
• InChIKey: OJSUOGBVPISJRP-FOYYQAIFSA-N
• XLogP: 6.54
• TPSA: 114.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.83
LogP ≤ 5	6.54
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]-2-[4-(3-hydroxypropoxy)phenyl]-N-pentyl-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-pentyl-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide (CID 23807411) is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-pentyl-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-pentyl-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide is CCCCCNC(=O)[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]-2-[4-(3-hydroxypropoxy)phenyl]-N-pentyl-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide?

The InChIKey is OJSUOGBVPISJRP-FOYYQAIFSA-N. The full InChI is InChI=1S/C38H42N2O6S/c1-2-3-10-25-39-37(42)38(24-28-47(43,44)34-14-8-5-9-15-34)35(31-18-16-30(17-19-31)29-12-6-4-7-13-29)46-36(40-38)32-20-22-33(23-21-32)45-27-11-26-41/h4-9,12-23,35,41H,2-3,10-11,24-28H2,1H3,(H,39,42)/t35-,38-/m1/s1.

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

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-pentyl-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide has a molecular weight of 654.83 g/mol, XLogP of 6.54, 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]-2-[4-(3-hydroxypropoxy)phenyl]-N-pentyl-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23807411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).