2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-[(E)-prop-1-enyl]pyrrolidine-1-carbonyl]phenyl]benzonitrile

C32H31N5O2 — CID 58990098

About 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-[(E)-prop-1-enyl]pyrrolidine-1-carbonyl]phenyl]benzonitrile

2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-[(E)-prop-1-enyl]pyrrolidine-1-carbonyl]phenyl]benzonitrile (PubChem CID 58990098) has the molecular formula C32H31N5O2 and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-[(E)-prop-1-enyl]pyrrolidine-1-carbonyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-[(E)-prop-1-enyl]pyrrolidine-1-carbonyl]phenyl]benzonitrile
• PubChem CID: 58990098
• Molecular Formula: C32H31N5O2
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.25
• IUPAC Name: 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-[(E)-prop-1-enyl]pyrrolidine-1-carbonyl]phenyl]benzonitrile
• SMILES: C/C=C/[C@H]1CCCN1C(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(-c2ccccc2C#N)c1
• InChI: InChI=1S/C32H31N5O2/c1-3-10-27-14-9-16-37(27)30(38)26-18-24(28-15-8-7-13-23(28)21-33)17-25(19-26)29-35-36-31(39-29)32(2,34)20-22-11-5-4-6-12-22/h3-8,10-13,15,17-19,27H,9,14,16,20,34H2,1-2H3/b10-3+/t27-,32+/m0/s1
• InChIKey: IAOQENSGSMNSLS-XVRGITINSA-N
• XLogP: 5.87
• TPSA: 109.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-[(E)-prop-1-enyl]pyrrolidine-1-carbonyl]phenyl]benzonitrile (CID 58990098) is 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-[(E)-prop-1-enyl]pyrrolidine-1-carbonyl]phenyl]benzonitrile.

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

The canonical SMILES for 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-[(E)-prop-1-enyl]pyrrolidine-1-carbonyl]phenyl]benzonitrile is C/C=C/[C@H]1CCCN1C(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(-c2ccccc2C#N)c1.

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

The InChIKey is IAOQENSGSMNSLS-XVRGITINSA-N. The full InChI is InChI=1S/C32H31N5O2/c1-3-10-27-14-9-16-37(27)30(38)26-18-24(28-15-8-7-13-23(28)21-33)17-25(19-26)29-35-36-31(39-29)32(2,34)20-22-11-5-4-6-12-22/h3-8,10-13,15,17-19,27H,9,14,16,20,34H2,1-2H3/b10-3+/t27-,32+/m0/s1.

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

2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-[(E)-prop-1-enyl]pyrrolidine-1-carbonyl]phenyl]benzonitrile has a molecular weight of 517.63 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-[(E)-prop-1-enyl]pyrrolidine-1-carbonyl]phenyl]benzonitrile is sourced from PubChem (CID 58990098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).