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

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

(4R,5R)-4-[(2-bromophenyl)methyl]-N-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide (PubChem CID 23919549) has the molecular formula C34H39BrN2O6 and a molecular weight of 651.60 g/mol. Its IUPAC name is (4R,5R)-4-[(2-bromophenyl)methyl]-N-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name	(4R,5R)-4-[(2-bromophenyl)methyl]-N-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide
PubChem CID	23919549
Molecular Formula	C34H39BrN2O6
Molecular Weight	651.60 g/mol
Exact Mass	650.20
IUPAC Name	(4R,5R)-4-[(2-bromophenyl)methyl]-N-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide
SMILES	COc1cccc([C@H]2OC(c3ccc(OCCCO)cc3)=N[C@@]2(Cc2ccccc2Br)C(=O)NCC2(O)CCCCC2)c1
InChI	InChI=1S/C34H39BrN2O6/c1-41-28-11-7-10-25(21-28)30-34(22-26-9-3-4-12-29(26)35,32(39)36-23-33(40)17-5-2-6-18-33)37-31(43-30)24-13-15-27(16-14-24)42-20-8-19-38/h3-4,7,9-16,21,30,38,40H,2,5-6,8,17-20,22-23H2,1H3,(H,36,39)/t30-,34-/m1/s1
InChIKey	QEPKTDFXGOVTHC-KAODMTDESA-N
XLogP	5.53
TPSA	109.61 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.60
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
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-bromophenyl)methyl]-N-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-[(2-bromophenyl)methyl]-N-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide (CID 23919549) is (4R,5R)-4-[(2-bromophenyl)methyl]-N-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[(2-bromophenyl)methyl]-N-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide is COc1cccc([C@H]2OC(c3ccc(OCCCO)cc3)=N[C@@]2(Cc2ccccc2Br)C(=O)NCC2(O)CCCCC2)c1.

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

The InChIKey is QEPKTDFXGOVTHC-KAODMTDESA-N. The full InChI is InChI=1S/C34H39BrN2O6/c1-41-28-11-7-10-25(21-28)30-34(22-26-9-3-4-12-29(26)35,32(39)36-23-33(40)17-5-2-6-18-33)37-31(43-30)24-13-15-27(16-14-24)42-20-8-19-38/h3-4,7,9-16,21,30,38,40H,2,5-6,8,17-20,22-23H2,1H3,(H,36,39)/t30-,34-/m1/s1.

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

(4R,5R)-4-[(2-bromophenyl)methyl]-N-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide has a molecular weight of 651.60 g/mol, XLogP of 5.53, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[(2-bromophenyl)methyl]-N-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23919549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).