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

C33H37BrN2O6 — CID 23948096

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

(4R,5R)-4-[(4-bromophenyl)methyl]-N-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide (PubChem CID 23948096) has the molecular formula C33H37BrN2O6 and a molecular weight of 637.57 g/mol. Its IUPAC name is (4R,5R)-4-[(4-bromophenyl)methyl]-N-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[(4-bromophenyl)methyl]-N-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23948096
• Molecular Formula: C33H37BrN2O6
• Molecular Weight: 637.57 g/mol
• Exact Mass: 636.18
• IUPAC Name: (4R,5R)-4-[(4-bromophenyl)methyl]-N-(4-hydroxycyclohexyl)-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(Cc2ccc(Br)cc2)C(=O)NC2CCC(O)CC2)c1
• InChI: InChI=1S/C33H37BrN2O6/c1-40-29-5-2-4-24(20-29)30-33(21-22-6-10-25(34)11-7-22,32(39)35-26-12-14-27(38)15-13-26)36-31(42-30)23-8-16-28(17-9-23)41-19-3-18-37/h2,4-11,16-17,20,26-27,30,37-38H,3,12-15,18-19,21H2,1H3,(H,35,39)/t26?,27?,30-,33-/m1/s1
• InChIKey: KHEUANNDKYLGNU-TWARTSCXSA-N
• XLogP: 5.14
• TPSA: 109.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.57
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R,5R)-4-[(4-bromophenyl)methyl]-N-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide (CID 23948096) is (4R,5R)-4-[(4-bromophenyl)methyl]-N-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[(4-bromophenyl)methyl]-N-(4-hydroxycyclohexyl)-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(Cc2ccc(Br)cc2)C(=O)NC2CCC(O)CC2)c1.

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

The InChIKey is KHEUANNDKYLGNU-TWARTSCXSA-N. The full InChI is InChI=1S/C33H37BrN2O6/c1-40-29-5-2-4-24(20-29)30-33(21-22-6-10-25(34)11-7-22,32(39)35-26-12-14-27(38)15-13-26)36-31(42-30)23-8-16-28(17-9-23)41-19-3-18-37/h2,4-11,16-17,20,26-27,30,37-38H,3,12-15,18-19,21H2,1H3,(H,35,39)/t26?,27?,30-,33-/m1/s1.

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

(4R,5R)-4-[(4-bromophenyl)methyl]-N-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide has a molecular weight of 637.57 g/mol, XLogP of 5.14, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[(4-bromophenyl)methyl]-N-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23948096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).