N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-(diethylamino)acetyl]amino]phenyl]ethynyl]benzamide;methane

C25H33N5O4 — CID 158791221

About N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-(diethylamino)acetyl]amino]phenyl]ethynyl]benzamide;methane

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-(diethylamino)acetyl]amino]phenyl]ethynyl]benzamide;methane (PubChem CID 158791221) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-(diethylamino)acetyl]amino]phenyl]ethynyl]benzamide;methane.

Molecular Properties

• Compound Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-(diethylamino)acetyl]amino]phenyl]ethynyl]benzamide;methane
• PubChem CID: 158791221
• Molecular Formula: C25H33N5O4
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.25
• IUPAC Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-(diethylamino)acetyl]amino]phenyl]ethynyl]benzamide;methane
• SMILES: C.CCN(CC)CC(=O)Nc1ccc(C#Cc2ccc(C(=O)N[C@@H](CN)C(=O)NO)cc2)cc1
• InChI: InChI=1S/C24H29N5O4.CH4/c1-3-29(4-2)16-22(30)26-20-13-9-18(10-14-20)6-5-17-7-11-19(12-8-17)23(31)27-21(15-25)24(32)28-33;/h7-14,21,33H,3-4,15-16,25H2,1-2H3,(H,26,30)(H,27,31)(H,28,32);1H4/t21-;/m0./s1
• InChIKey: ISHNMZAKKXPTIS-BOXHHOBZSA-N
• XLogP: 1.57
• TPSA: 136.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-(diethylamino)acetyl]amino]phenyl]ethynyl]benzamide;methane?

The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-(diethylamino)acetyl]amino]phenyl]ethynyl]benzamide;methane (CID 158791221) is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-(diethylamino)acetyl]amino]phenyl]ethynyl]benzamide;methane.

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

The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-(diethylamino)acetyl]amino]phenyl]ethynyl]benzamide;methane is C.CCN(CC)CC(=O)Nc1ccc(C#Cc2ccc(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-[2-[4-[[2-(diethylamino)acetyl]amino]phenyl]ethynyl]benzamide;methane?

The InChIKey is ISHNMZAKKXPTIS-BOXHHOBZSA-N. The full InChI is InChI=1S/C24H29N5O4.CH4/c1-3-29(4-2)16-22(30)26-20-13-9-18(10-14-20)6-5-17-7-11-19(12-8-17)23(31)27-21(15-25)24(32)28-33;/h7-14,21,33H,3-4,15-16,25H2,1-2H3,(H,26,30)(H,27,31)(H,28,32);1H4/t21-;/m0./s1.

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

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-(diethylamino)acetyl]amino]phenyl]ethynyl]benzamide;methane has a molecular weight of 467.57 g/mol, XLogP of 1.57, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-(diethylamino)acetyl]amino]phenyl]ethynyl]benzamide;methane is sourced from PubChem (CID 158791221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).