[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate

C25H33N6O5+ — CID 58783772

About [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate (PubChem CID 58783772) has the molecular formula C25H33N6O5+ and a molecular weight of 497.58 g/mol. Its IUPAC name is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate
• PubChem CID: 58783772
• Molecular Formula: C25H33N6O5+
• Molecular Weight: 497.58 g/mol
• Exact Mass: 497.25
• IUPAC Name: [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate
• SMILES: CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nc[n+]2cccc(COC(=O)N3CC[C@H](O)C3)n12
• InChI: InChI=1S/C25H32N6O5/c1-25(2,26)23(33)28-21(16-35-14-18-7-4-3-5-8-18)22-27-17-30-11-6-9-19(31(22)30)15-36-24(34)29-12-10-20(32)13-29/h3-9,11,17,20-21,32H,10,12-16,26H2,1-2H3/p+1/t20-,21+/m0/s1
• InChIKey: NUQLPZFXSZWOJR-LEWJYISDSA-O
• XLogP: 0.73
• TPSA: 135.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.58
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate?

The IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate (CID 58783772) is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate.

What is the SMILES notation for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate?

The canonical SMILES for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nc[n+]2cccc(COC(=O)N3CC[C@H](O)C3)n12.

What is the InChIKey of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate?

The InChIKey is NUQLPZFXSZWOJR-LEWJYISDSA-O. The full InChI is InChI=1S/C25H32N6O5/c1-25(2,26)23(33)28-21(16-35-14-18-7-4-3-5-8-18)22-27-17-30-11-6-9-19(31(22)30)15-36-24(34)29-12-10-20(32)13-29/h3-9,11,17,20-21,32H,10,12-16,26H2,1-2H3/p+1/t20-,21+/m0/s1.

What are the key properties of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate?

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 497.58 g/mol, XLogP of 0.73, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 58783772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).