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

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

(4R,5R)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-N-[2-(2-ethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23748364) has the molecular formula C36H36Br2N2O5 and a molecular weight of 736.50 g/mol. Its IUPAC name is (4R,5R)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-N-[2-(2-ethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name	(4R,5R)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-N-[2-(2-ethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
PubChem CID	23748364
Molecular Formula	C36H36Br2N2O5
Molecular Weight	736.50 g/mol
Exact Mass	734.10
IUPAC Name	(4R,5R)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-N-[2-(2-ethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
SMILES	CCOc1ccccc1CCNC(=O)[C@]1(Cc2ccccc2Br)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Br)cc1
InChI	InChI=1S/C36H36Br2N2O5/c1-2-43-32-11-6-4-8-25(32)20-21-39-35(42)36(24-28-9-3-5-10-31(28)38)33(26-12-16-29(37)17-13-26)45-34(40-36)27-14-18-30(19-15-27)44-23-7-22-41/h3-6,8-19,33,41H,2,7,20-24H2,1H3,(H,39,42)/t33-,36-/m1/s1
InChIKey	MXWBETMGZKWKGV-YYFXGUOYSA-N
XLogP	7.23
TPSA	89.38 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	14
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.50
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (4R,5R)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-N-[2-(2-ethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23748364) is (4R,5R)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-N-[2-(2-ethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-N-[2-(2-ethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is CCOc1ccccc1CCNC(=O)[C@]1(Cc2ccccc2Br)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Br)cc1.

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

The InChIKey is MXWBETMGZKWKGV-YYFXGUOYSA-N. The full InChI is InChI=1S/C36H36Br2N2O5/c1-2-43-32-11-6-4-8-25(32)20-21-39-35(42)36(24-28-9-3-5-10-31(28)38)33(26-12-16-29(37)17-13-26)45-34(40-36)27-14-18-30(19-15-27)44-23-7-22-41/h3-6,8-19,33,41H,2,7,20-24H2,1H3,(H,39,42)/t33-,36-/m1/s1.

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

(4R,5R)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-N-[2-(2-ethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 736.50 g/mol, XLogP of 7.23, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-N-[2-(2-ethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23748364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).