[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 2-methoxybenzoate

C₂₅H₃₀N₆O₆ — CID 155535841

About [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 2-methoxybenzoate

[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 2-methoxybenzoate (PubChem CID 155535841) has the molecular formula C₂₅H₃₀N₆O₆ and a molecular weight of 510.55 g/mol. Its IUPAC name is [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 2-methoxybenzoate.

Molecular Properties

• Compound Name: [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 2-methoxybenzoate
• PubChem CID: 155535841
• Molecular Formula: C₂₅H₃₀N₆O₆
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.22
• IUPAC Name: [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 2-methoxybenzoate
• SMILES: COc1ccccc1C(=O)OCc1ccccc1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1
• InChI: InChI=1S/C25H30N6O6/c1-16(2)12-20(23(32)29-35)27-25(34)26-13-18-14-31(30-28-18)21-10-6-4-8-17(21)15-37-24(33)19-9-5-7-11-22(19)36-3/h4-11,14,16,20,35H,12-13,15H2,1-3H3,(H,29,32)(H2,26,27,34)/t20-/m0/s1
• InChIKey: DUUIIYSIDUKKQO-FQEVSTJZSA-N
• XLogP: 2.35
• TPSA: 156.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 2-methoxybenzoate?

The IUPAC name of [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 2-methoxybenzoate (CID 155535841) is [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 2-methoxybenzoate.

What is the SMILES notation for [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 2-methoxybenzoate?

The canonical SMILES for [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 2-methoxybenzoate is COc1ccccc1C(=O)OCc1ccccc1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1.

What is the InChIKey of [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 2-methoxybenzoate?

The InChIKey is DUUIIYSIDUKKQO-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30N6O6/c1-16(2)12-20(23(32)29-35)27-25(34)26-13-18-14-31(30-28-18)21-10-6-4-8-17(21)15-37-24(33)19-9-5-7-11-22(19)36-3/h4-11,14,16,20,35H,12-13,15H2,1-3H3,(H,29,32)(H2,26,27,34)/t20-/m0/s1.

What are the key properties of [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 2-methoxybenzoate?

[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 2-methoxybenzoate has a molecular weight of 510.55 g/mol, XLogP of 2.35, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl 2-methoxybenzoate is sourced from PubChem (CID 155535841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155535841 — identifiers, structure, computed properties (public domain)

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