[(Z)-3-[[[(2S)-1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4-oxohex-2-en-2-yl]azanium

C23H37N6O4+ — CID 163386804

About [(Z)-3-[[[(2S)-1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4-oxohex-2-en-2-yl]azanium

[(Z)-3-[[[(2S)-1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4-oxohex-2-en-2-yl]azanium (PubChem CID 163386804) has the molecular formula C23H37N6O4+ and a molecular weight of 461.59 g/mol. Its IUPAC name is [(Z)-3-[[[(2S)-1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4-oxohex-2-en-2-yl]azanium.

Molecular Properties

• Compound Name: [(Z)-3-[[[(2S)-1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4-oxohex-2-en-2-yl]azanium
• PubChem CID: 163386804
• Molecular Formula: C23H37N6O4+
• Molecular Weight: 461.59 g/mol
• Exact Mass: 461.29
• IUPAC Name: [(Z)-3-[[[(2S)-1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4-oxohex-2-en-2-yl]azanium
• SMILES: CCC(=O)/C(CNC(=O)[C@@H]1CC(O)CN1C(=O)C(n1cc(C2CC2)nn1)C(C)(C)C)=C(/C)[NH3+]
• InChI: InChI=1S/C23H36N6O4/c1-6-19(31)16(13(2)24)10-25-21(32)18-9-15(30)11-28(18)22(33)20(23(3,4)5)29-12-17(26-27-29)14-7-8-14/h12,14-15,18,20,30H,6-11,24H2,1-5H3,(H,25,32)/p+1/b16-13-/t15?,18-,20?/m0/s1
• InChIKey: KBFUCLBONZKBIX-JBQFAQISSA-O
• XLogP: 0.32
• TPSA: 145.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.59
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-[[[(2S)-1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4-oxohex-2-en-2-yl]azanium?

The IUPAC name of [(Z)-3-[[[(2S)-1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4-oxohex-2-en-2-yl]azanium (CID 163386804) is [(Z)-3-[[[(2S)-1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4-oxohex-2-en-2-yl]azanium.

What is the SMILES notation for [(Z)-3-[[[(2S)-1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4-oxohex-2-en-2-yl]azanium?

The canonical SMILES for [(Z)-3-[[[(2S)-1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4-oxohex-2-en-2-yl]azanium is CCC(=O)/C(CNC(=O)[C@@H]1CC(O)CN1C(=O)C(n1cc(C2CC2)nn1)C(C)(C)C)=C(/C)[NH3+].

What is the InChIKey of [(Z)-3-[[[(2S)-1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4-oxohex-2-en-2-yl]azanium?

The InChIKey is KBFUCLBONZKBIX-JBQFAQISSA-O. The full InChI is InChI=1S/C23H36N6O4/c1-6-19(31)16(13(2)24)10-25-21(32)18-9-15(30)11-28(18)22(33)20(23(3,4)5)29-12-17(26-27-29)14-7-8-14/h12,14-15,18,20,30H,6-11,24H2,1-5H3,(H,25,32)/p+1/b16-13-/t15?,18-,20?/m0/s1.

What are the key properties of [(Z)-3-[[[(2S)-1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4-oxohex-2-en-2-yl]azanium?

[(Z)-3-[[[(2S)-1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4-oxohex-2-en-2-yl]azanium has a molecular weight of 461.59 g/mol, XLogP of 0.32, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-3-[[[(2S)-1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4-oxohex-2-en-2-yl]azanium is sourced from PubChem (CID 163386804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).