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

C37H38Cl2N2O9S — CID 23749145

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

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23749145) has the molecular formula C37H38Cl2N2O9S and a molecular weight of 757.69 g/mol. Its IUPAC name is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]-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-[(3,4,5-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23749145
• Molecular Formula: C37H38Cl2N2O9S
• Molecular Weight: 757.69 g/mol
• Exact Mass: 756.17
• IUPAC Name: (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: COc1cc(CNC(=O)[C@]2(CCS(=O)(=O)c3ccccc3)N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccc(Cl)cc2Cl)cc(OC)c1OC
• InChI: InChI=1S/C37H38Cl2N2O9S/c1-46-31-20-24(21-32(47-2)33(31)48-3)23-40-36(43)37(16-19-51(44,45)28-8-5-4-6-9-28)34(29-15-12-26(38)22-30(29)39)50-35(41-37)25-10-13-27(14-11-25)49-18-7-17-42/h4-6,8-15,20-22,34,42H,7,16-19,23H2,1-3H3,(H,40,43)/t34-,37-/m1/s1
• InChIKey: LZZYWIRHJUEXDC-ZLHGTEGGSA-N
• XLogP: 6.22
• TPSA: 141.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.69
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[(3,4,5-trimethoxyphenyl)methyl]-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-[(3,4,5-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide (CID 23749145) is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]-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-[(3,4,5-trimethoxyphenyl)methyl]-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-[(3,4,5-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide is COc1cc(CNC(=O)[C@]2(CCS(=O)(=O)c3ccccc3)N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccc(Cl)cc2Cl)cc(OC)c1OC.

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

The InChIKey is LZZYWIRHJUEXDC-ZLHGTEGGSA-N. The full InChI is InChI=1S/C37H38Cl2N2O9S/c1-46-31-20-24(21-32(47-2)33(31)48-3)23-40-36(43)37(16-19-51(44,45)28-8-5-4-6-9-28)34(29-15-12-26(38)22-30(29)39)50-35(41-37)25-10-13-27(14-11-25)49-18-7-17-42/h4-6,8-15,20-22,34,42H,7,16-19,23H2,1-3H3,(H,40,43)/t34-,37-/m1/s1.

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

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 757.69 g/mol, XLogP of 6.22, 16 rotatable bonds, 2 hydrogen bond donors, and 10 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-[(3,4,5-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23749145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).