2-[3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(5-chlorofuran-2-yl)pyrrolidine-1-carbonyl]phenyl]benzonitrile

C33H28ClN5O3 — CID 70334031

About 2-[3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(5-chlorofuran-2-yl)pyrrolidine-1-carbonyl]phenyl]benzonitrile

2-[3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(5-chlorofuran-2-yl)pyrrolidine-1-carbonyl]phenyl]benzonitrile (PubChem CID 70334031) has the molecular formula C33H28ClN5O3 and a molecular weight of 578.07 g/mol. Its IUPAC name is 2-[3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(5-chlorofuran-2-yl)pyrrolidine-1-carbonyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(5-chlorofuran-2-yl)pyrrolidine-1-carbonyl]phenyl]benzonitrile
• PubChem CID: 70334031
• Molecular Formula: C33H28ClN5O3
• Molecular Weight: 578.07 g/mol
• Exact Mass: 577.19
• IUPAC Name: 2-[3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(5-chlorofuran-2-yl)pyrrolidine-1-carbonyl]phenyl]benzonitrile
• SMILES: C[C@](N)(Cc1ccccc1)c1nnc(-c2cc(C(=O)N3CCCC3c3ccc(Cl)o3)cc(-c3ccccc3C#N)c2)o1
• InChI: InChI=1S/C33H28ClN5O3/c1-33(36,19-21-8-3-2-4-9-21)32-38-37-30(42-32)24-16-23(26-11-6-5-10-22(26)20-35)17-25(18-24)31(40)39-15-7-12-27(39)28-13-14-29(34)41-28/h2-6,8-11,13-14,16-18,27H,7,12,15,19,36H2,1H3/t27?,33-/m0/s1
• InChIKey: AXRGAKRZWPOIHP-UWPPNVRMSA-N
• XLogP: 6.92
• TPSA: 122.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.07
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(5-chlorofuran-2-yl)pyrrolidine-1-carbonyl]phenyl]benzonitrile?

The IUPAC name of 2-[3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(5-chlorofuran-2-yl)pyrrolidine-1-carbonyl]phenyl]benzonitrile (CID 70334031) is 2-[3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(5-chlorofuran-2-yl)pyrrolidine-1-carbonyl]phenyl]benzonitrile.

What is the SMILES notation for 2-[3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(5-chlorofuran-2-yl)pyrrolidine-1-carbonyl]phenyl]benzonitrile?

The canonical SMILES for 2-[3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(5-chlorofuran-2-yl)pyrrolidine-1-carbonyl]phenyl]benzonitrile is C[C@](N)(Cc1ccccc1)c1nnc(-c2cc(C(=O)N3CCCC3c3ccc(Cl)o3)cc(-c3ccccc3C#N)c2)o1.

What is the InChIKey of 2-[3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(5-chlorofuran-2-yl)pyrrolidine-1-carbonyl]phenyl]benzonitrile?

The InChIKey is AXRGAKRZWPOIHP-UWPPNVRMSA-N. The full InChI is InChI=1S/C33H28ClN5O3/c1-33(36,19-21-8-3-2-4-9-21)32-38-37-30(42-32)24-16-23(26-11-6-5-10-22(26)20-35)17-25(18-24)31(40)39-15-7-12-27(39)28-13-14-29(34)41-28/h2-6,8-11,13-14,16-18,27H,7,12,15,19,36H2,1H3/t27?,33-/m0/s1.

What are the key properties of 2-[3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(5-chlorofuran-2-yl)pyrrolidine-1-carbonyl]phenyl]benzonitrile?

2-[3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(5-chlorofuran-2-yl)pyrrolidine-1-carbonyl]phenyl]benzonitrile has a molecular weight of 578.07 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(5-chlorofuran-2-yl)pyrrolidine-1-carbonyl]phenyl]benzonitrile is sourced from PubChem (CID 70334031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).