[3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxyphenyl]-pyrrolidin-1-ylmethanone

C23H30N5O5+ — CID 59302882

About [3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxyphenyl]-pyrrolidin-1-ylmethanone

[3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxyphenyl]-pyrrolidin-1-ylmethanone (PubChem CID 59302882) has the molecular formula C23H30N5O5+ and a molecular weight of 456.52 g/mol. Its IUPAC name is [3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxyphenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxyphenyl]-pyrrolidin-1-ylmethanone
• PubChem CID: 59302882
• Molecular Formula: C23H30N5O5+
• Molecular Weight: 456.52 g/mol
• Exact Mass: 456.22
• IUPAC Name: [3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxyphenyl]-pyrrolidin-1-ylmethanone
• SMILES: Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N4CCCC4)c3O)[nH]o[n+]2=O)C(C)(C)C)o1
• InChI: InChI=1S/C23H29N5O5/c1-14-10-11-17(32-14)19(23(2,3)4)25-21-20(26-33-28(21)31)24-16-9-7-8-15(18(16)29)22(30)27-12-5-6-13-27/h7-11,19H,5-6,12-13H2,1-4H3,(H3-,24,25,26,29,30,31)/p+1/t19-/m0/s1
• InChIKey: SHLNVIIEHHGAPP-IBGZPJMESA-O
• XLogP: 4.31
• TPSA: 129.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.52
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxyphenyl]-pyrrolidin-1-ylmethanone?

The IUPAC name of [3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxyphenyl]-pyrrolidin-1-ylmethanone (CID 59302882) is [3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxyphenyl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for [3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxyphenyl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for [3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxyphenyl]-pyrrolidin-1-ylmethanone is Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N4CCCC4)c3O)[nH]o[n+]2=O)C(C)(C)C)o1.

What is the InChIKey of [3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxyphenyl]-pyrrolidin-1-ylmethanone?

The InChIKey is SHLNVIIEHHGAPP-IBGZPJMESA-O. The full InChI is InChI=1S/C23H29N5O5/c1-14-10-11-17(32-14)19(23(2,3)4)25-21-20(26-33-28(21)31)24-16-9-7-8-15(18(16)29)22(30)27-12-5-6-13-27/h7-11,19H,5-6,12-13H2,1-4H3,(H3-,24,25,26,29,30,31)/p+1/t19-/m0/s1.

What are the key properties of [3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxyphenyl]-pyrrolidin-1-ylmethanone?

[3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxyphenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 456.52 g/mol, XLogP of 4.31, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxyphenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 59302882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).