(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide

C46H40N2O6S — CID 23778399

About (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide (PubChem CID 23778399) has the molecular formula C46H40N2O6S and a molecular weight of 748.90 g/mol. Its IUPAC name is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-(9H-fluoren-9-yl)-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-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23778399
• Molecular Formula: C46H40N2O6S
• Molecular Weight: 748.90 g/mol
• Exact Mass: 748.26
• IUPAC Name: (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide
• SMILES: O=C(NC1c2ccccc2-c2ccccc21)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C46H40N2O6S/c49-29-11-30-53-36-26-24-35(25-27-36)44-48-46(28-31-55(51,52)37-14-5-2-6-15-37,43(54-44)34-22-20-33(21-23-34)32-12-3-1-4-13-32)45(50)47-42-40-18-9-7-16-38(40)39-17-8-10-19-41(39)42/h1-10,12-27,42-43,49H,11,28-31H2,(H,47,50)/t43-,46-/m1/s1
• InChIKey: OMMSBSAITOZRHL-ZAONQEHXSA-N
• XLogP: 8.12
• TPSA: 114.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.90
LogP ≤ 5	8.12
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-(9H-fluoren-9-yl)-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-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide (CID 23778399) is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-(9H-fluoren-9-yl)-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-(9H-fluoren-9-yl)-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-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide is O=C(NC1c2ccccc2-c2ccccc21)[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-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide?

The InChIKey is OMMSBSAITOZRHL-ZAONQEHXSA-N. The full InChI is InChI=1S/C46H40N2O6S/c49-29-11-30-53-36-26-24-35(25-27-36)44-48-46(28-31-55(51,52)37-14-5-2-6-15-37,43(54-44)34-22-20-33(21-23-34)32-12-3-1-4-13-32)45(50)47-42-40-18-9-7-16-38(40)39-17-8-10-19-41(39)42/h1-10,12-27,42-43,49H,11,28-31H2,(H,47,50)/t43-,46-/m1/s1.

What are the key properties of (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide?

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide has a molecular weight of 748.90 g/mol, XLogP of 8.12, 13 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-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23778399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).