4-[(2S,4R)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-N-methyl-N-(2-phenylethyl)benzamide

C32H34N4O4 — CID 177345116

About 4-[(2S,4R)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-N-methyl-N-(2-phenylethyl)benzamide

4-[(2S,4R)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-N-methyl-N-(2-phenylethyl)benzamide (PubChem CID 177345116) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is 4-[(2S,4R)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-N-methyl-N-(2-phenylethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(2S,4R)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-N-methyl-N-(2-phenylethyl)benzamide
• PubChem CID: 177345116
• Molecular Formula: C32H34N4O4
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.26
• IUPAC Name: 4-[(2S,4R)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-N-methyl-N-(2-phenylethyl)benzamide
• SMILES: CN(CCc1ccccc1)C(=O)c1ccc(C(=O)N2C[C@H](O)C[C@H]2c2nc(CCCc3ccccc3)no2)cc1
• InChI: InChI=1S/C32H34N4O4/c1-35(20-19-24-11-6-3-7-12-24)31(38)25-15-17-26(18-16-25)32(39)36-22-27(37)21-28(36)30-33-29(34-40-30)14-8-13-23-9-4-2-5-10-23/h2-7,9-12,15-18,27-28,37H,8,13-14,19-22H2,1H3/t27-,28+/m1/s1
• InChIKey: JPFMMDSAXULKBY-IZLXSDGUSA-N
• XLogP: 4.51
• TPSA: 99.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-N-methyl-N-(2-phenylethyl)benzamide?

The IUPAC name of 4-[(2S,4R)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-N-methyl-N-(2-phenylethyl)benzamide (CID 177345116) is 4-[(2S,4R)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-N-methyl-N-(2-phenylethyl)benzamide.

What is the SMILES notation for 4-[(2S,4R)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-N-methyl-N-(2-phenylethyl)benzamide?

The canonical SMILES for 4-[(2S,4R)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-N-methyl-N-(2-phenylethyl)benzamide is CN(CCc1ccccc1)C(=O)c1ccc(C(=O)N2C[C@H](O)C[C@H]2c2nc(CCCc3ccccc3)no2)cc1.

What is the InChIKey of 4-[(2S,4R)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-N-methyl-N-(2-phenylethyl)benzamide?

The InChIKey is JPFMMDSAXULKBY-IZLXSDGUSA-N. The full InChI is InChI=1S/C32H34N4O4/c1-35(20-19-24-11-6-3-7-12-24)31(38)25-15-17-26(18-16-25)32(39)36-22-27(37)21-28(36)30-33-29(34-40-30)14-8-13-23-9-4-2-5-10-23/h2-7,9-12,15-18,27-28,37H,8,13-14,19-22H2,1H3/t27-,28+/m1/s1.

What are the key properties of 4-[(2S,4R)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-N-methyl-N-(2-phenylethyl)benzamide?

4-[(2S,4R)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-N-methyl-N-(2-phenylethyl)benzamide has a molecular weight of 538.65 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,4R)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-N-methyl-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 177345116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).