3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyano-3-fluorophenyl)-N-[(2R)-pent-3-yn-2-yl]benzamide

C30H26FN5O2 — CID 58990076

About 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyano-3-fluorophenyl)-N-[(2R)-pent-3-yn-2-yl]benzamide

3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyano-3-fluorophenyl)-N-[(2R)-pent-3-yn-2-yl]benzamide (PubChem CID 58990076) has the molecular formula C30H26FN5O2 and a molecular weight of 507.57 g/mol. Its IUPAC name is 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyano-3-fluorophenyl)-N-[(2R)-pent-3-yn-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyano-3-fluorophenyl)-N-[(2R)-pent-3-yn-2-yl]benzamide
• PubChem CID: 58990076
• Molecular Formula: C30H26FN5O2
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.21
• IUPAC Name: 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyano-3-fluorophenyl)-N-[(2R)-pent-3-yn-2-yl]benzamide
• SMILES: CC#C[C@@H](C)NC(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(-c2cccc(F)c2C#N)c1
• InChI: InChI=1S/C30H26FN5O2/c1-4-9-19(2)34-27(37)22-14-21(24-12-8-13-26(31)25(24)18-32)15-23(16-22)28-35-36-29(38-28)30(3,33)17-20-10-6-5-7-11-20/h5-8,10-16,19H,17,33H2,1-3H3,(H,34,37)/t19-,30-/m1/s1
• InChIKey: HCGJJQZRCUWBGR-HZAQMHFWSA-N
• XLogP: 4.97
• TPSA: 117.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyano-3-fluorophenyl)-N-[(2R)-pent-3-yn-2-yl]benzamide (CID 58990076) is 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyano-3-fluorophenyl)-N-[(2R)-pent-3-yn-2-yl]benzamide.

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

The canonical SMILES for 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyano-3-fluorophenyl)-N-[(2R)-pent-3-yn-2-yl]benzamide is CC#C[C@@H](C)NC(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(-c2cccc(F)c2C#N)c1.

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

The InChIKey is HCGJJQZRCUWBGR-HZAQMHFWSA-N. The full InChI is InChI=1S/C30H26FN5O2/c1-4-9-19(2)34-27(37)22-14-21(24-12-8-13-26(31)25(24)18-32)15-23(16-22)28-35-36-29(38-28)30(3,33)17-20-10-6-5-7-11-20/h5-8,10-16,19H,17,33H2,1-3H3,(H,34,37)/t19-,30-/m1/s1.

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

3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyano-3-fluorophenyl)-N-[(2R)-pent-3-yn-2-yl]benzamide has a molecular weight of 507.57 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyano-3-fluorophenyl)-N-[(2R)-pent-3-yn-2-yl]benzamide is sourced from PubChem (CID 58990076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).