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

C28H30N6O5 — CID 155525687

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

[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl naphthalene-1-carboxylate (PubChem CID 155525687) has the molecular formula C28H30N6O5 and a molecular weight of 530.59 g/mol. Its IUPAC name is [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl naphthalene-1-carboxylate
• PubChem CID: 155525687
• Molecular Formula: C28H30N6O5
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.23
• IUPAC Name: [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl naphthalene-1-carboxylate
• SMILES: CC(C)C[C@H](NC(=O)NCc1cn(-c2ccccc2COC(=O)c2cccc3ccccc23)nn1)C(=O)NO
• InChI: InChI=1S/C28H30N6O5/c1-18(2)14-24(26(35)32-38)30-28(37)29-15-21-16-34(33-31-21)25-13-6-4-9-20(25)17-39-27(36)23-12-7-10-19-8-3-5-11-22(19)23/h3-13,16,18,24,38H,14-15,17H2,1-2H3,(H,32,35)(H2,29,30,37)/t24-/m0/s1
• InChIKey: AARBAVOFBGGQFJ-DEOSSOPVSA-N
• XLogP: 3.50
• TPSA: 147.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 naphthalene-1-carboxylate?

The IUPAC name of [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl naphthalene-1-carboxylate (CID 155525687) is [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl naphthalene-1-carboxylate.

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

The canonical SMILES for [2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl naphthalene-1-carboxylate is CC(C)C[C@H](NC(=O)NCc1cn(-c2ccccc2COC(=O)c2cccc3ccccc23)nn1)C(=O)NO.

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

The InChIKey is AARBAVOFBGGQFJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H30N6O5/c1-18(2)14-24(26(35)32-38)30-28(37)29-15-21-16-34(33-31-21)25-13-6-4-9-20(25)17-39-27(36)23-12-7-10-19-8-3-5-11-22(19)23/h3-13,16,18,24,38H,14-15,17H2,1-2H3,(H,32,35)(H2,29,30,37)/t24-/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 naphthalene-1-carboxylate?

[2-[4-[[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]methyl]triazol-1-yl]phenyl]methyl naphthalene-1-carboxylate has a molecular weight of 530.59 g/mol, XLogP of 3.50, 10 rotatable bonds, 4 hydrogen bond donors, and 8 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 naphthalene-1-carboxylate is sourced from PubChem (CID 155525687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).