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

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

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23836063) has the molecular formula C36H37BrN2O7S and a molecular weight of 721.67 g/mol. Its IUPAC name is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-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-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide
PubChem CID	23836063
Molecular Formula	C36H37BrN2O7S
Molecular Weight	721.67 g/mol
Exact Mass	720.15
IUPAC Name	(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-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]1c1ccccc1Br
InChI	InChI=1S/C36H37BrN2O7S/c1-44-32-15-8-5-10-26(32)20-22-38-35(41)36(21-25-47(42,43)29-11-3-2-4-12-29)33(30-13-6-7-14-31(30)37)46-34(39-36)27-16-18-28(19-17-27)45-24-9-23-40/h2-8,10-19,33,40H,9,20-25H2,1H3,(H,38,41)/t33-,36-/m1/s1
InChIKey	ZVJVKBMDQRJCFZ-YYFXGUOYSA-N
XLogP	5.70
TPSA	123.52 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	15
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.67
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(2-bromophenyl)-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-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide (CID 23836063) is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-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-bromophenyl)-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-bromophenyl)-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]1c1ccccc1Br.

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

The InChIKey is ZVJVKBMDQRJCFZ-YYFXGUOYSA-N. The full InChI is InChI=1S/C36H37BrN2O7S/c1-44-32-15-8-5-10-26(32)20-22-38-35(41)36(21-25-47(42,43)29-11-3-2-4-12-29)33(30-13-6-7-14-31(30)37)46-34(39-36)27-16-18-28(19-17-27)45-24-9-23-40/h2-8,10-19,33,40H,9,20-25H2,1H3,(H,38,41)/t33-,36-/m1/s1.

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

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 721.67 g/mol, XLogP of 5.70, 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-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23836063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).