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

C23H30N6O4 — CID 88587362

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

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-(piperidin-4-ylamino)acetyl]amino]phenyl]benzamide (PubChem CID 88587362) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-(piperidin-4-ylamino)acetyl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-(piperidin-4-ylamino)acetyl]amino]phenyl]benzamide
• PubChem CID: 88587362
• Molecular Formula: C23H30N6O4
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.23
• IUPAC Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-(piperidin-4-ylamino)acetyl]amino]phenyl]benzamide
• SMILES: NC[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)CNC3CCNCC3)cc2)cc1)C(=O)NO
• InChI: InChI=1S/C23H30N6O4/c24-13-20(23(32)29-33)28-22(31)17-3-1-15(2-4-17)16-5-7-19(8-6-16)27-21(30)14-26-18-9-11-25-12-10-18/h1-8,18,20,25-26,33H,9-14,24H2,(H,27,30)(H,28,31)(H,29,32)/t20-/m0/s1
• InChIKey: JQUJLAJOYFCZJY-FQEVSTJZSA-N
• XLogP: 0.20
• TPSA: 157.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	7
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 N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-(piperidin-4-ylamino)acetyl]amino]phenyl]benzamide?

The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-(piperidin-4-ylamino)acetyl]amino]phenyl]benzamide (CID 88587362) is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-(piperidin-4-ylamino)acetyl]amino]phenyl]benzamide.

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

The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-(piperidin-4-ylamino)acetyl]amino]phenyl]benzamide is NC[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)CNC3CCNCC3)cc2)cc1)C(=O)NO.

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

The InChIKey is JQUJLAJOYFCZJY-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30N6O4/c24-13-20(23(32)29-33)28-22(31)17-3-1-15(2-4-17)16-5-7-19(8-6-16)27-21(30)14-26-18-9-11-25-12-10-18/h1-8,18,20,25-26,33H,9-14,24H2,(H,27,30)(H,28,31)(H,29,32)/t20-/m0/s1.

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

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-(piperidin-4-ylamino)acetyl]amino]phenyl]benzamide has a molecular weight of 454.53 g/mol, XLogP of 0.20, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-(piperidin-4-ylamino)acetyl]amino]phenyl]benzamide is sourced from PubChem (CID 88587362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).