4-[2-[4-[[2-(cyclopentylamino)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane

C27H34N4O5 — CID 157387809

About 4-[2-[4-[[2-(cyclopentylamino)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane

4-[2-[4-[[2-(cyclopentylamino)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane (PubChem CID 157387809) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is 4-[2-[4-[[2-(cyclopentylamino)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane.

Molecular Properties

• Compound Name: 4-[2-[4-[[2-(cyclopentylamino)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
• PubChem CID: 157387809
• Molecular Formula: C27H34N4O5
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.25
• IUPAC Name: 4-[2-[4-[[2-(cyclopentylamino)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
• SMILES: C.C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(NC(=O)CNC3CCCC3)cc2)cc1)C(=O)NO
• InChI: InChI=1S/C26H30N4O5.CH4/c1-17(31)24(26(34)30-35)29-25(33)20-12-8-18(9-13-20)6-7-19-10-14-22(15-11-19)28-23(32)16-27-21-4-2-3-5-21;/h8-15,17,21,24,27,31,35H,2-5,16H2,1H3,(H,28,32)(H,29,33)(H,30,34);1H4/t17-,24+;/m1./s1
• InChIKey: BLQFFLDGEMWCAL-NDZTXGRGSA-N
• XLogP: 2.18
• TPSA: 139.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	6
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-(cyclopentylamino)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane?

The IUPAC name of 4-[2-[4-[[2-(cyclopentylamino)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane (CID 157387809) is 4-[2-[4-[[2-(cyclopentylamino)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane.

What is the SMILES notation for 4-[2-[4-[[2-(cyclopentylamino)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane?

The canonical SMILES for 4-[2-[4-[[2-(cyclopentylamino)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane is C.C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(NC(=O)CNC3CCCC3)cc2)cc1)C(=O)NO.

What is the InChIKey of 4-[2-[4-[[2-(cyclopentylamino)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane?

The InChIKey is BLQFFLDGEMWCAL-NDZTXGRGSA-N. The full InChI is InChI=1S/C26H30N4O5.CH4/c1-17(31)24(26(34)30-35)29-25(33)20-12-8-18(9-13-20)6-7-19-10-14-22(15-11-19)28-23(32)16-27-21-4-2-3-5-21;/h8-15,17,21,24,27,31,35H,2-5,16H2,1H3,(H,28,32)(H,29,33)(H,30,34);1H4/t17-,24+;/m1./s1.

What are the key properties of 4-[2-[4-[[2-(cyclopentylamino)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane?

4-[2-[4-[[2-(cyclopentylamino)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane has a molecular weight of 494.59 g/mol, XLogP of 2.18, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[2-(cyclopentylamino)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane is sourced from PubChem (CID 157387809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).