4-[2-[4-[[2-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

C26H32N4O4 — CID 87361297

About 4-[2-[4-[[2-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

4-[2-[4-[[2-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (PubChem CID 87361297) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is 4-[2-[4-[[2-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[2-[4-[[2-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
• PubChem CID: 87361297
• Molecular Formula: C26H32N4O4
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.24
• IUPAC Name: 4-[2-[4-[[2-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
• SMILES: C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCCC3N(C)C)cc2)cc1)C(=O)NO
• InChI: InChI=1S/C26H32N4O4/c1-18(31)24(26(33)28-34)27-25(32)22-14-12-20(13-15-22)7-6-19-8-10-21(11-9-19)17-30-16-4-5-23(30)29(2)3/h8-15,18,23-24,31,34H,4-5,16-17H2,1-3H3,(H,27,32)(H,28,33)/t18-,23?,24+/m1/s1
• InChIKey: PQVCKKNTWRHQCA-VRMQIKBVSA-N
• XLogP: 1.55
• TPSA: 105.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	4
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 4-[2-[4-[[2-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?

The IUPAC name of 4-[2-[4-[[2-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (CID 87361297) is 4-[2-[4-[[2-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 4-[2-[4-[[2-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 4-[2-[4-[[2-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCCC3N(C)C)cc2)cc1)C(=O)NO.

What is the InChIKey of 4-[2-[4-[[2-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?

The InChIKey is PQVCKKNTWRHQCA-VRMQIKBVSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-18(31)24(26(33)28-34)27-25(32)22-14-12-20(13-15-22)7-6-19-8-10-21(11-9-19)17-30-16-4-5-23(30)29(2)3/h8-15,18,23-24,31,34H,4-5,16-17H2,1-3H3,(H,27,32)(H,28,33)/t18-,23?,24+/m1/s1.

What are the key properties of 4-[2-[4-[[2-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?

4-[2-[4-[[2-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 464.57 g/mol, XLogP of 1.55, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[2-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 87361297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).