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

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

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23948067) has the molecular formula C35H35BrN2O7S and a molecular weight of 707.64 g/mol. Its IUPAC name is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide
PubChem CID	23948067
Molecular Formula	C35H35BrN2O7S
Molecular Weight	707.64 g/mol
Exact Mass	706.13
IUPAC Name	(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide
SMILES	COc1ccccc1CNC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1Br
InChI	InChI=1S/C35H35BrN2O7S/c1-43-31-15-8-5-10-26(31)24-37-34(40)35(20-23-46(41,42)28-11-3-2-4-12-28)32(29-13-6-7-14-30(29)36)45-33(38-35)25-16-18-27(19-17-25)44-22-9-21-39/h2-8,10-19,32,39H,9,20-24H2,1H3,(H,37,40)/t32-,35-/m1/s1
InChIKey	RLPZDKUDKXPDDL-FHPVIJFVSA-N
XLogP	5.66
TPSA	123.52 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	14
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.64
LogP ≤ 5	5.66
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-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide (CID 23948067) is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide is COc1ccccc1CNC(=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-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide?

The InChIKey is RLPZDKUDKXPDDL-FHPVIJFVSA-N. The full InChI is InChI=1S/C35H35BrN2O7S/c1-43-31-15-8-5-10-26(31)24-37-34(40)35(20-23-46(41,42)28-11-3-2-4-12-28)32(29-13-6-7-14-30(29)36)45-33(38-35)25-16-18-27(19-17-25)44-22-9-21-39/h2-8,10-19,32,39H,9,20-24H2,1H3,(H,37,40)/t32-,35-/m1/s1.

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

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 707.64 g/mol, XLogP of 5.66, 14 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-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23948067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).