[2-hydroxy-3-[[5-oxo-3-[[(1R)-1-phenylpropyl]amino]-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone

C22H26N5O4+ — CID 71218685

About [2-hydroxy-3-[[5-oxo-3-[[(1R)-1-phenylpropyl]amino]-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone

[2-hydroxy-3-[[5-oxo-3-[[(1R)-1-phenylpropyl]amino]-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 71218685) has the molecular formula C22H26N5O4+ and a molecular weight of 424.48 g/mol. Its IUPAC name is [2-hydroxy-3-[[5-oxo-3-[[(1R)-1-phenylpropyl]amino]-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [2-hydroxy-3-[[5-oxo-3-[[(1R)-1-phenylpropyl]amino]-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
• PubChem CID: 71218685
• Molecular Formula: C22H26N5O4+
• Molecular Weight: 424.48 g/mol
• Exact Mass: 424.20
• IUPAC Name: [2-hydroxy-3-[[5-oxo-3-[[(1R)-1-phenylpropyl]amino]-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
• SMILES: CC[C@@H](Nc1[nH]o[n+](=O)c1Nc1cccc(C(=O)N2CCCC2)c1O)c1ccccc1
• InChI: InChI=1S/C22H25N5O4/c1-2-17(15-9-4-3-5-10-15)23-20-21(27(30)31-25-20)24-18-12-8-11-16(19(18)28)22(29)26-13-6-7-14-26/h3-5,8-12,17,24H,2,6-7,13-14H2,1H3,(H2-,23,25,28,29,30)/p+1/t17-/m1/s1
• InChIKey: ZFUJMPYINGKOLS-QGZVFWFLSA-O
• XLogP: 3.77
• TPSA: 116.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.48
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[[5-oxo-3-[[(1R)-1-phenylpropyl]amino]-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?

The IUPAC name of [2-hydroxy-3-[[5-oxo-3-[[(1R)-1-phenylpropyl]amino]-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone (CID 71218685) is [2-hydroxy-3-[[5-oxo-3-[[(1R)-1-phenylpropyl]amino]-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for [2-hydroxy-3-[[5-oxo-3-[[(1R)-1-phenylpropyl]amino]-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for [2-hydroxy-3-[[5-oxo-3-[[(1R)-1-phenylpropyl]amino]-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone is CC[C@@H](Nc1[nH]o[n+](=O)c1Nc1cccc(C(=O)N2CCCC2)c1O)c1ccccc1.

What is the InChIKey of [2-hydroxy-3-[[5-oxo-3-[[(1R)-1-phenylpropyl]amino]-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?

The InChIKey is ZFUJMPYINGKOLS-QGZVFWFLSA-O. The full InChI is InChI=1S/C22H25N5O4/c1-2-17(15-9-4-3-5-10-15)23-20-21(27(30)31-25-20)24-18-12-8-11-16(19(18)28)22(29)26-13-6-7-14-26/h3-5,8-12,17,24H,2,6-7,13-14H2,1H3,(H2-,23,25,28,29,30)/p+1/t17-/m1/s1.

What are the key properties of [2-hydroxy-3-[[5-oxo-3-[[(1R)-1-phenylpropyl]amino]-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?

[2-hydroxy-3-[[5-oxo-3-[[(1R)-1-phenylpropyl]amino]-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 424.48 g/mol, XLogP of 3.77, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[[5-oxo-3-[[(1R)-1-phenylpropyl]amino]-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 71218685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).