[(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone

C37H38N2O6S — CID 23778400

About [(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone

[(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 23778400) has the molecular formula C37H38N2O6S and a molecular weight of 638.79 g/mol. Its IUPAC name is [(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
• PubChem CID: 23778400
• Molecular Formula: C37H38N2O6S
• Molecular Weight: 638.79 g/mol
• Exact Mass: 638.25
• IUPAC Name: [(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
• SMILES: O=C(N1CCCC1)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C37H38N2O6S/c40-25-9-26-44-32-20-18-31(19-21-32)35-38-37(36(41)39-23-7-8-24-39,22-27-46(42,43)33-12-5-2-6-13-33)34(45-35)30-16-14-29(15-17-30)28-10-3-1-4-11-28/h1-6,10-21,34,40H,7-9,22-27H2/t34-,37-/m1/s1
• InChIKey: HJDCKZVAKOCDFY-ZLHGTEGGSA-N
• XLogP: 5.86
• TPSA: 105.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.79
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
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]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone?

The IUPAC name of [(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone (CID 23778400) is [(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for [(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for [(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone is O=C(N1CCCC1)[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]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone?

The InChIKey is HJDCKZVAKOCDFY-ZLHGTEGGSA-N. The full InChI is InChI=1S/C37H38N2O6S/c40-25-9-26-44-32-20-18-31(19-21-32)35-38-37(36(41)39-23-7-8-24-39,22-27-46(42,43)33-12-5-2-6-13-33)34(45-35)30-16-14-29(15-17-30)28-10-3-1-4-11-28/h1-6,10-21,34,40H,7-9,22-27H2/t34-,37-/m1/s1.

What are the key properties of [(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone?

[(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 638.79 g/mol, XLogP of 5.86, 12 rotatable bonds, 1 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]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 23778400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).