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

C33H38N2O6 — CID 23864421

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

(4R,5R)-4-benzyl-N-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide (PubChem CID 23864421) has the molecular formula C33H38N2O6 and a molecular weight of 558.67 g/mol. Its IUPAC name is (4R,5R)-4-benzyl-N-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-benzyl-N-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23864421
• Molecular Formula: C33H38N2O6
• Molecular Weight: 558.67 g/mol
• Exact Mass: 558.27
• IUPAC Name: (4R,5R)-4-benzyl-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(Cc2ccccc2)C(=O)NC2CCC(O)CC2)c1
• InChI: InChI=1S/C33H38N2O6/c1-39-29-10-5-9-25(21-29)30-33(22-23-7-3-2-4-8-23,32(38)34-26-13-15-27(37)16-14-26)35-31(41-30)24-11-17-28(18-12-24)40-20-6-19-36/h2-5,7-12,17-18,21,26-27,30,36-37H,6,13-16,19-20,22H2,1H3,(H,34,38)/t26?,27?,30-,33-/m1/s1
• InChIKey: RJNJRXRVEIWJIC-TWARTSCXSA-N
• XLogP: 4.38
• TPSA: 109.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.67
LogP ≤ 5	4.38
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-benzyl-N-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-benzyl-N-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide (CID 23864421) is (4R,5R)-4-benzyl-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-benzyl-N-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide?

The canonical SMILES for (4R,5R)-4-benzyl-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(Cc2ccccc2)C(=O)NC2CCC(O)CC2)c1.

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

The InChIKey is RJNJRXRVEIWJIC-TWARTSCXSA-N. The full InChI is InChI=1S/C33H38N2O6/c1-39-29-10-5-9-25(21-29)30-33(22-23-7-3-2-4-8-23,32(38)34-26-13-15-27(37)16-14-26)35-31(41-30)24-11-17-28(18-12-24)40-20-6-19-36/h2-5,7-12,17-18,21,26-27,30,36-37H,6,13-16,19-20,22H2,1H3,(H,34,38)/t26?,27?,30-,33-/m1/s1.

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

(4R,5R)-4-benzyl-N-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide has a molecular weight of 558.67 g/mol, XLogP of 4.38, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-benzyl-N-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23864421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).