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

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

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23807298) has the molecular formula C36H37BrN2O6S and a molecular weight of 705.67 g/mol. Its IUPAC name is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name	(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide
PubChem CID	23807298
Molecular Formula	C36H37BrN2O6S
Molecular Weight	705.67 g/mol
Exact Mass	704.16
IUPAC Name	(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide
SMILES	Cc1ccc(CCNC(=O)[C@]2(CCS(=O)(=O)c3ccccc3)N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccc(Br)cc2)cc1
InChI	InChI=1S/C36H37BrN2O6S/c1-26-8-10-27(11-9-26)20-22-38-35(41)36(21-25-46(42,43)32-6-3-2-4-7-32)33(28-12-16-30(37)17-13-28)45-34(39-36)29-14-18-31(19-15-29)44-24-5-23-40/h2-4,6-19,33,40H,5,20-25H2,1H3,(H,38,41)/t33-,36-/m1/s1
InChIKey	KWRVKCXTBVOYOL-YYFXGUOYSA-N
XLogP	6.00
TPSA	114.29 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	14
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.67
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide (CID 23807298) is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide is Cc1ccc(CCNC(=O)[C@]2(CCS(=O)(=O)c3ccccc3)N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccc(Br)cc2)cc1.

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

The InChIKey is KWRVKCXTBVOYOL-YYFXGUOYSA-N. The full InChI is InChI=1S/C36H37BrN2O6S/c1-26-8-10-27(11-9-26)20-22-38-35(41)36(21-25-46(42,43)32-6-3-2-4-7-32)33(28-12-16-30(37)17-13-28)45-34(39-36)29-14-18-31(19-15-29)44-24-5-23-40/h2-4,6-19,33,40H,5,20-25H2,1H3,(H,38,41)/t33-,36-/m1/s1.

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

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 705.67 g/mol, XLogP of 6.00, 14 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]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23807298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).