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

C32H32FN5O2 — CID 58990061

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

3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(1-isocyanocyclopentyl)benzamide (PubChem CID 58990061) has the molecular formula C32H32FN5O2 and a molecular weight of 537.64 g/mol. Its IUPAC name is 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(1-isocyanocyclopentyl)benzamide.

Molecular Properties

• Compound Name: 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(1-isocyanocyclopentyl)benzamide
• PubChem CID: 58990061
• Molecular Formula: C32H32FN5O2
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.25
• IUPAC Name: 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(1-isocyanocyclopentyl)benzamide
• SMILES: [C-]#[N+]C1(c2cc(C(=O)N[C@H](C)c3ccc(F)cc3)cc(-c3nnc([C@](C)(N)Cc4ccccc4)o3)c2)CCCC1
• InChI: InChI=1S/C32H32FN5O2/c1-21(23-11-13-27(33)14-12-23)36-28(39)24-17-25(19-26(18-24)32(35-3)15-7-8-16-32)29-37-38-30(40-29)31(2,34)20-22-9-5-4-6-10-22/h4-6,9-14,17-19,21H,7-8,15-16,20,34H2,1-2H3,(H,36,39)/t21-,31-/m1/s1
• InChIKey: OWORIDJVUGBNIG-ROTAYESASA-N
• XLogP: 6.47
• TPSA: 98.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(1-isocyanocyclopentyl)benzamide?

The IUPAC name of 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(1-isocyanocyclopentyl)benzamide (CID 58990061) is 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(1-isocyanocyclopentyl)benzamide.

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

The canonical SMILES for 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(1-isocyanocyclopentyl)benzamide is [C-]#[N+]C1(c2cc(C(=O)N[C@H](C)c3ccc(F)cc3)cc(-c3nnc([C@](C)(N)Cc4ccccc4)o3)c2)CCCC1.

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

The InChIKey is OWORIDJVUGBNIG-ROTAYESASA-N. The full InChI is InChI=1S/C32H32FN5O2/c1-21(23-11-13-27(33)14-12-23)36-28(39)24-17-25(19-26(18-24)32(35-3)15-7-8-16-32)29-37-38-30(40-29)31(2,34)20-22-9-5-4-6-10-22/h4-6,9-14,17-19,21H,7-8,15-16,20,34H2,1-2H3,(H,36,39)/t21-,31-/m1/s1.

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

3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(1-isocyanocyclopentyl)benzamide has a molecular weight of 537.64 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(1-isocyanocyclopentyl)benzamide is sourced from PubChem (CID 58990061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).