3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(3-cyanofuran-2-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide

C31H26FN5O3 — CID 68707793

About 3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(3-cyanofuran-2-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide

3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(3-cyanofuran-2-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide (PubChem CID 68707793) has the molecular formula C31H26FN5O3 and a molecular weight of 535.58 g/mol. Its IUPAC name is 3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(3-cyanofuran-2-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(3-cyanofuran-2-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
• PubChem CID: 68707793
• Molecular Formula: C31H26FN5O3
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.20
• IUPAC Name: 3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(3-cyanofuran-2-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
• SMILES: C[C@@H](NC(=O)c1cc(-c2nnc([C@@](C)(N)Cc3ccccc3)o2)cc(-c2occc2C#N)c1)c1ccc(F)cc1
• InChI: InChI=1S/C31H26FN5O3/c1-19(21-8-10-26(32)11-9-21)35-28(38)24-14-23(27-22(18-33)12-13-39-27)15-25(16-24)29-36-37-30(40-29)31(2,34)17-20-6-4-3-5-7-20/h3-16,19H,17,34H2,1-2H3,(H,35,38)/t19-,31+/m1/s1
• InChIKey: PSUWADLFTDXQEE-KKIUXKEOSA-N
• XLogP: 5.91
• TPSA: 130.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(3-cyanofuran-2-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide?

The IUPAC name of 3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(3-cyanofuran-2-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide (CID 68707793) is 3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(3-cyanofuran-2-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide.

What is the SMILES notation for 3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(3-cyanofuran-2-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide?

The canonical SMILES for 3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(3-cyanofuran-2-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide is C[C@@H](NC(=O)c1cc(-c2nnc([C@@](C)(N)Cc3ccccc3)o2)cc(-c2occc2C#N)c1)c1ccc(F)cc1.

What is the InChIKey of 3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(3-cyanofuran-2-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide?

The InChIKey is PSUWADLFTDXQEE-KKIUXKEOSA-N. The full InChI is InChI=1S/C31H26FN5O3/c1-19(21-8-10-26(32)11-9-21)35-28(38)24-14-23(27-22(18-33)12-13-39-27)15-25(16-24)29-36-37-30(40-29)31(2,34)17-20-6-4-3-5-7-20/h3-16,19H,17,34H2,1-2H3,(H,35,38)/t19-,31+/m1/s1.

What are the key properties of 3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(3-cyanofuran-2-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide?

3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(3-cyanofuran-2-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide has a molecular weight of 535.58 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(3-cyanofuran-2-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide is sourced from PubChem (CID 68707793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).