[(2S,4R)-1-[5-(methylaminomethyl)-1,2,4-oxadiazole-3-carbonyl]-4-phenylpyrrolidin-2-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone

C26H29N5O3 — CID 67175586

About [(2S,4R)-1-[5-(methylaminomethyl)-1,2,4-oxadiazole-3-carbonyl]-4-phenylpyrrolidin-2-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone

[(2S,4R)-1-[5-(methylaminomethyl)-1,2,4-oxadiazole-3-carbonyl]-4-phenylpyrrolidin-2-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone (PubChem CID 67175586) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is [(2S,4R)-1-[5-(methylaminomethyl)-1,2,4-oxadiazole-3-carbonyl]-4-phenylpyrrolidin-2-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(2S,4R)-1-[5-(methylaminomethyl)-1,2,4-oxadiazole-3-carbonyl]-4-phenylpyrrolidin-2-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
• PubChem CID: 67175586
• Molecular Formula: C26H29N5O3
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.23
• IUPAC Name: [(2S,4R)-1-[5-(methylaminomethyl)-1,2,4-oxadiazole-3-carbonyl]-4-phenylpyrrolidin-2-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
• SMILES: CNCc1nc(C(=O)N2C[C@@H](c3ccccc3)C[C@H]2C(=O)N2CC[C@H](c3ccccc3)C2)no1
• InChI: InChI=1S/C26H29N5O3/c1-27-15-23-28-24(29-34-23)26(33)31-17-21(19-10-6-3-7-11-19)14-22(31)25(32)30-13-12-20(16-30)18-8-4-2-5-9-18/h2-11,20-22,27H,12-17H2,1H3/t20-,21-,22-/m0/s1
• InChIKey: YHHWFUROIARWPC-FKBYEOEOSA-N
• XLogP: 2.80
• TPSA: 91.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-[5-(methylaminomethyl)-1,2,4-oxadiazole-3-carbonyl]-4-phenylpyrrolidin-2-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?

The IUPAC name of [(2S,4R)-1-[5-(methylaminomethyl)-1,2,4-oxadiazole-3-carbonyl]-4-phenylpyrrolidin-2-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone (CID 67175586) is [(2S,4R)-1-[5-(methylaminomethyl)-1,2,4-oxadiazole-3-carbonyl]-4-phenylpyrrolidin-2-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone.

What is the SMILES notation for [(2S,4R)-1-[5-(methylaminomethyl)-1,2,4-oxadiazole-3-carbonyl]-4-phenylpyrrolidin-2-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?

The canonical SMILES for [(2S,4R)-1-[5-(methylaminomethyl)-1,2,4-oxadiazole-3-carbonyl]-4-phenylpyrrolidin-2-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone is CNCc1nc(C(=O)N2C[C@@H](c3ccccc3)C[C@H]2C(=O)N2CC[C@H](c3ccccc3)C2)no1.

What is the InChIKey of [(2S,4R)-1-[5-(methylaminomethyl)-1,2,4-oxadiazole-3-carbonyl]-4-phenylpyrrolidin-2-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?

The InChIKey is YHHWFUROIARWPC-FKBYEOEOSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-27-15-23-28-24(29-34-23)26(33)31-17-21(19-10-6-3-7-11-19)14-22(31)25(32)30-13-12-20(16-30)18-8-4-2-5-9-18/h2-11,20-22,27H,12-17H2,1H3/t20-,21-,22-/m0/s1.

What are the key properties of [(2S,4R)-1-[5-(methylaminomethyl)-1,2,4-oxadiazole-3-carbonyl]-4-phenylpyrrolidin-2-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?

[(2S,4R)-1-[5-(methylaminomethyl)-1,2,4-oxadiazole-3-carbonyl]-4-phenylpyrrolidin-2-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone has a molecular weight of 459.55 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-1-[5-(methylaminomethyl)-1,2,4-oxadiazole-3-carbonyl]-4-phenylpyrrolidin-2-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 67175586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).