4-[4-[[2-[(1-acetylpiperidin-4-yl)-cyclopropylamino]acetyl]amino]phenyl]-N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide

C28H36N6O5 — CID 87199611

About 4-[4-[[2-[(1-acetylpiperidin-4-yl)-cyclopropylamino]acetyl]amino]phenyl]-N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide

4-[4-[[2-[(1-acetylpiperidin-4-yl)-cyclopropylamino]acetyl]amino]phenyl]-N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide (PubChem CID 87199611) has the molecular formula C28H36N6O5 and a molecular weight of 536.63 g/mol. Its IUPAC name is 4-[4-[[2-[(1-acetylpiperidin-4-yl)-cyclopropylamino]acetyl]amino]phenyl]-N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-[(1-acetylpiperidin-4-yl)-cyclopropylamino]acetyl]amino]phenyl]-N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide
• PubChem CID: 87199611
• Molecular Formula: C28H36N6O5
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.27
• IUPAC Name: 4-[4-[[2-[(1-acetylpiperidin-4-yl)-cyclopropylamino]acetyl]amino]phenyl]-N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide
• SMILES: CC(=O)N1CCC(N(CC(=O)Nc2ccc(-c3ccc(C(=O)N[C@@H](CN)C(=O)NO)cc3)cc2)C2CC2)CC1
• InChI: InChI=1S/C28H36N6O5/c1-18(35)33-14-12-24(13-15-33)34(23-10-11-23)17-26(36)30-22-8-6-20(7-9-22)19-2-4-21(5-3-19)27(37)31-25(16-29)28(38)32-39/h2-9,23-25,39H,10-17,29H2,1H3,(H,30,36)(H,31,37)(H,32,38)/t25-/m0/s1
• InChIKey: OABLLZZJASOZDL-VWLOTQADSA-N
• XLogP: 1.33
• TPSA: 157.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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 4-[4-[[2-[(1-acetylpiperidin-4-yl)-cyclopropylamino]acetyl]amino]phenyl]-N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide?

The IUPAC name of 4-[4-[[2-[(1-acetylpiperidin-4-yl)-cyclopropylamino]acetyl]amino]phenyl]-N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide (CID 87199611) is 4-[4-[[2-[(1-acetylpiperidin-4-yl)-cyclopropylamino]acetyl]amino]phenyl]-N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide.

What is the SMILES notation for 4-[4-[[2-[(1-acetylpiperidin-4-yl)-cyclopropylamino]acetyl]amino]phenyl]-N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide?

The canonical SMILES for 4-[4-[[2-[(1-acetylpiperidin-4-yl)-cyclopropylamino]acetyl]amino]phenyl]-N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide is CC(=O)N1CCC(N(CC(=O)Nc2ccc(-c3ccc(C(=O)N[C@@H](CN)C(=O)NO)cc3)cc2)C2CC2)CC1.

What is the InChIKey of 4-[4-[[2-[(1-acetylpiperidin-4-yl)-cyclopropylamino]acetyl]amino]phenyl]-N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide?

The InChIKey is OABLLZZJASOZDL-VWLOTQADSA-N. The full InChI is InChI=1S/C28H36N6O5/c1-18(35)33-14-12-24(13-15-33)34(23-10-11-23)17-26(36)30-22-8-6-20(7-9-22)19-2-4-21(5-3-19)27(37)31-25(16-29)28(38)32-39/h2-9,23-25,39H,10-17,29H2,1H3,(H,30,36)(H,31,37)(H,32,38)/t25-/m0/s1.

What are the key properties of 4-[4-[[2-[(1-acetylpiperidin-4-yl)-cyclopropylamino]acetyl]amino]phenyl]-N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide?

4-[4-[[2-[(1-acetylpiperidin-4-yl)-cyclopropylamino]acetyl]amino]phenyl]-N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide has a molecular weight of 536.63 g/mol, XLogP of 1.33, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-[(1-acetylpiperidin-4-yl)-cyclopropylamino]acetyl]amino]phenyl]-N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 87199611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).