(3R)-3-[3-[4-[(Z)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide

C28H28N6O2 — CID 155013166

About (3R)-3-[3-[4-[(Z)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide

(3R)-3-[3-[4-[(Z)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (PubChem CID 155013166) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is (3R)-3-[3-[4-[(Z)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

• Compound Name: (3R)-3-[3-[4-[(Z)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
• PubChem CID: 155013166
• Molecular Formula: C28H28N6O2
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.23
• IUPAC Name: (3R)-3-[3-[4-[(Z)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
• SMILES: [H]/N=C(\N)N1CC[C@@H](c2nc(-c3ccc(/C(C)=N\OCc4ccc(-c5ccccc5)cc4)cc3)no2)C1
• InChI: InChI=1S/C28H28N6O2/c1-19(32-35-18-20-7-9-23(10-8-20)22-5-3-2-4-6-22)21-11-13-24(14-12-21)26-31-27(36-33-26)25-15-16-34(17-25)28(29)30/h2-14,25H,15-18H2,1H3,(H3,29,30)/b32-19-/t25-/m1/s1
• InChIKey: GDGUMAPXWWZFOI-YWXQPRHHSA-N
• XLogP: 5.03
• TPSA: 113.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[4-[(Z)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?

The IUPAC name of (3R)-3-[3-[4-[(Z)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (CID 155013166) is (3R)-3-[3-[4-[(Z)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.

What is the SMILES notation for (3R)-3-[3-[4-[(Z)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?

The canonical SMILES for (3R)-3-[3-[4-[(Z)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CC[C@@H](c2nc(-c3ccc(/C(C)=N\OCc4ccc(-c5ccccc5)cc4)cc3)no2)C1.

What is the InChIKey of (3R)-3-[3-[4-[(Z)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?

The InChIKey is GDGUMAPXWWZFOI-YWXQPRHHSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-19(32-35-18-20-7-9-23(10-8-20)22-5-3-2-4-6-22)21-11-13-24(14-12-21)26-31-27(36-33-26)25-15-16-34(17-25)28(29)30/h2-14,25H,15-18H2,1H3,(H3,29,30)/b32-19-/t25-/m1/s1.

What are the key properties of (3R)-3-[3-[4-[(Z)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?

(3R)-3-[3-[4-[(Z)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide has a molecular weight of 480.57 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-[4-[(Z)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 155013166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).