(4R,5R)-4-benzyl-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide

C31H36N2O7 — CID 23976218

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

(4R,5R)-4-benzyl-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide (PubChem CID 23976218) has the molecular formula C31H36N2O7 and a molecular weight of 548.64 g/mol. Its IUPAC name is (4R,5R)-4-benzyl-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-benzyl-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23976218
• Molecular Formula: C31H36N2O7
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.25
• IUPAC Name: (4R,5R)-4-benzyl-N-(2,2-dimethoxyethyl)-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(Cc2ccccc2)C(=O)NCC(OC)OC)c1
• InChI: InChI=1S/C31H36N2O7/c1-36-26-12-7-11-24(19-26)28-31(20-22-9-5-4-6-10-22,30(35)32-21-27(37-2)38-3)33-29(40-28)23-13-15-25(16-14-23)39-18-8-17-34/h4-7,9-16,19,27-28,34H,8,17-18,20-21H2,1-3H3,(H,32,35)/t28-,31-/m1/s1
• InChIKey: LLWUAYOLZPRGKY-GRKNLSHJSA-N
• XLogP: 3.69
• TPSA: 107.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R,5R)-4-benzyl-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide (CID 23976218) is (4R,5R)-4-benzyl-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-benzyl-N-(2,2-dimethoxyethyl)-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(Cc2ccccc2)C(=O)NCC(OC)OC)c1.

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

The InChIKey is LLWUAYOLZPRGKY-GRKNLSHJSA-N. The full InChI is InChI=1S/C31H36N2O7/c1-36-26-12-7-11-24(19-26)28-31(20-22-9-5-4-6-10-22,30(35)32-21-27(37-2)38-3)33-29(40-28)23-13-15-25(16-14-23)39-18-8-17-34/h4-7,9-16,19,27-28,34H,8,17-18,20-21H2,1-3H3,(H,32,35)/t28-,31-/m1/s1.

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

(4R,5R)-4-benzyl-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide has a molecular weight of 548.64 g/mol, XLogP of 3.69, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-benzyl-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23976218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).