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

C36H36Cl2N2O7S — CID 23864372

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

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23864372) has the molecular formula C36H36Cl2N2O7S and a molecular weight of 711.66 g/mol. Its IUPAC name is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23864372
• Molecular Formula: C36H36Cl2N2O7S
• Molecular Weight: 711.66 g/mol
• Exact Mass: 710.16
• IUPAC Name: (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: COc1ccccc1CCNC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C36H36Cl2N2O7S/c1-45-32-11-6-5-8-25(32)18-20-39-35(42)36(19-23-48(43,44)29-9-3-2-4-10-29)33(30-17-14-27(37)24-31(30)38)47-34(40-36)26-12-15-28(16-13-26)46-22-7-21-41/h2-6,8-17,24,33,41H,7,18-23H2,1H3,(H,39,42)/t33-,36-/m1/s1
• InChIKey: MGAZKXIUADHGJN-YYFXGUOYSA-N
• XLogP: 6.24
• TPSA: 123.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.66
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide (CID 23864372) is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide is COc1ccccc1CCNC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Cl)cc1Cl.

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

The InChIKey is MGAZKXIUADHGJN-YYFXGUOYSA-N. The full InChI is InChI=1S/C36H36Cl2N2O7S/c1-45-32-11-6-5-8-25(32)18-20-39-35(42)36(19-23-48(43,44)29-9-3-2-4-10-29)33(30-17-14-27(37)24-31(30)38)47-34(40-36)26-12-15-28(16-13-26)46-22-7-21-41/h2-6,8-17,24,33,41H,7,18-23H2,1H3,(H,39,42)/t33-,36-/m1/s1.

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

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 711.66 g/mol, XLogP of 6.24, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23864372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).