3-(2-aminophenyl)-5-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(1R)-1-phenylethyl]benzamide

C33H33N5O2 — CID 70333965

About 3-(2-aminophenyl)-5-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(1R)-1-phenylethyl]benzamide

3-(2-aminophenyl)-5-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(1R)-1-phenylethyl]benzamide (PubChem CID 70333965) has the molecular formula C33H33N5O2 and a molecular weight of 531.66 g/mol. Its IUPAC name is 3-(2-aminophenyl)-5-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(1R)-1-phenylethyl]benzamide.

Molecular Properties

• Compound Name: 3-(2-aminophenyl)-5-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(1R)-1-phenylethyl]benzamide
• PubChem CID: 70333965
• Molecular Formula: C33H33N5O2
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.26
• IUPAC Name: 3-(2-aminophenyl)-5-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(1R)-1-phenylethyl]benzamide
• SMILES: C[C@H](c1ccccc1)N(C)C(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(-c2ccccc2N)c1
• InChI: InChI=1S/C33H33N5O2/c1-22(24-14-8-5-9-15-24)38(3)31(39)27-19-25(28-16-10-11-17-29(28)34)18-26(20-27)30-36-37-32(40-30)33(2,35)21-23-12-6-4-7-13-23/h4-20,22H,21,34-35H2,1-3H3/t22-,33-/m1/s1
• InChIKey: PHAYRQJAYGIDGP-DHYKOVJISA-N
• XLogP: 6.24
• TPSA: 111.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-5-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(1R)-1-phenylethyl]benzamide?

The IUPAC name of 3-(2-aminophenyl)-5-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(1R)-1-phenylethyl]benzamide (CID 70333965) is 3-(2-aminophenyl)-5-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(1R)-1-phenylethyl]benzamide.

What is the SMILES notation for 3-(2-aminophenyl)-5-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(1R)-1-phenylethyl]benzamide?

The canonical SMILES for 3-(2-aminophenyl)-5-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(1R)-1-phenylethyl]benzamide is C[C@H](c1ccccc1)N(C)C(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(-c2ccccc2N)c1.

What is the InChIKey of 3-(2-aminophenyl)-5-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(1R)-1-phenylethyl]benzamide?

The InChIKey is PHAYRQJAYGIDGP-DHYKOVJISA-N. The full InChI is InChI=1S/C33H33N5O2/c1-22(24-14-8-5-9-15-24)38(3)31(39)27-19-25(28-16-10-11-17-29(28)34)18-26(20-27)30-36-37-32(40-30)33(2,35)21-23-12-6-4-7-13-23/h4-20,22H,21,34-35H2,1-3H3/t22-,33-/m1/s1.

What are the key properties of 3-(2-aminophenyl)-5-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(1R)-1-phenylethyl]benzamide?

3-(2-aminophenyl)-5-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(1R)-1-phenylethyl]benzamide has a molecular weight of 531.66 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-aminophenyl)-5-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(1R)-1-phenylethyl]benzamide is sourced from PubChem (CID 70333965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).