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

C22H30N6O4 — CID 87199550

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

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]phenyl]benzamide (PubChem CID 87199550) has the molecular formula C22H30N6O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]phenyl]benzamide
• PubChem CID: 87199550
• Molecular Formula: C22H30N6O4
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.23
• IUPAC Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]phenyl]benzamide
• SMILES: CN(C)CCNCC(=O)Nc1ccc(-c2ccc(C(=O)N[C@@H](CN)C(=O)NO)cc2)cc1
• InChI: InChI=1S/C22H30N6O4/c1-28(2)12-11-24-14-20(29)25-18-9-7-16(8-10-18)15-3-5-17(6-4-15)21(30)26-19(13-23)22(31)27-32/h3-10,19,24,32H,11-14,23H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/t19-/m0/s1
• InChIKey: OQSZSVNARBCOLF-IBGZPJMESA-N
• XLogP: 0.01
• TPSA: 148.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(dimethylamino)ethylamino]acetyl]amino]phenyl]benzamide?

The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]phenyl]benzamide (CID 87199550) is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]phenyl]benzamide.

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

The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]phenyl]benzamide is CN(C)CCNCC(=O)Nc1ccc(-c2ccc(C(=O)N[C@@H](CN)C(=O)NO)cc2)cc1.

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

The InChIKey is OQSZSVNARBCOLF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H30N6O4/c1-28(2)12-11-24-14-20(29)25-18-9-7-16(8-10-18)15-3-5-17(6-4-15)21(30)26-19(13-23)22(31)27-32/h3-10,19,24,32H,11-14,23H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/t19-/m0/s1.

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

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]phenyl]benzamide has a molecular weight of 442.52 g/mol, XLogP of 0.01, 11 rotatable bonds, 6 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-[2-(dimethylamino)ethylamino]acetyl]amino]phenyl]benzamide is sourced from PubChem (CID 87199550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).