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

C36H37BrN2O8S — CID 23835293

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

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-N-[(2,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23835293) has the molecular formula C36H37BrN2O8S and a molecular weight of 737.67 g/mol. Its IUPAC name is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-N-[(2,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-N-[(2,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23835293
• Molecular Formula: C36H37BrN2O8S
• Molecular Weight: 737.67 g/mol
• Exact Mass: 736.15
• IUPAC Name: (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-N-[(2,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: COc1ccc(CNC(=O)[C@]2(CCS(=O)(=O)c3ccccc3)N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccc(Br)cc2)c(OC)c1
• InChI: InChI=1S/C36H37BrN2O8S/c1-44-30-18-13-27(32(23-30)45-2)24-38-35(41)36(19-22-48(42,43)31-7-4-3-5-8-31)33(25-9-14-28(37)15-10-25)47-34(39-36)26-11-16-29(17-12-26)46-21-6-20-40/h3-5,7-18,23,33,40H,6,19-22,24H2,1-2H3,(H,38,41)/t33-,36-/m1/s1
• InChIKey: DFSQOKVMIVAZAX-YYFXGUOYSA-N
• XLogP: 5.66
• TPSA: 132.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.67
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(4-bromophenyl)-N-[(2,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-N-[(2,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23835293) is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-N-[(2,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-N-[(2,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is COc1ccc(CNC(=O)[C@]2(CCS(=O)(=O)c3ccccc3)N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccc(Br)cc2)c(OC)c1.

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

The InChIKey is DFSQOKVMIVAZAX-YYFXGUOYSA-N. The full InChI is InChI=1S/C36H37BrN2O8S/c1-44-30-18-13-27(32(23-30)45-2)24-38-35(41)36(19-22-48(42,43)31-7-4-3-5-8-31)33(25-9-14-28(37)15-10-25)47-34(39-36)26-11-16-29(17-12-26)46-21-6-20-40/h3-5,7-18,23,33,40H,6,19-22,24H2,1-2H3,(H,38,41)/t33-,36-/m1/s1.

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

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-N-[(2,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 737.67 g/mol, XLogP of 5.66, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-N-[(2,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23835293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).