N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-(pyridin-2-ylamino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane

C28H28N6O4 — CID 158082907

About N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-(pyridin-2-ylamino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-(pyridin-2-ylamino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane (PubChem CID 158082907) has the molecular formula C28H28N6O4 and a molecular weight of 512.57 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-(pyridin-2-ylamino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane.

Molecular Properties

• Compound Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-(pyridin-2-ylamino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane
• PubChem CID: 158082907
• Molecular Formula: C28H28N6O4
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.22
• IUPAC Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-(pyridin-2-ylamino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane
• SMILES: C.NC[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(NC(=O)CNc3ccccn3)cc2)cc1)C(=O)NO
• InChI: InChI=1S/C27H24N6O4.CH4/c28-17-23(27(36)33-37)32-26(35)21-12-8-19(9-13-21)5-1-2-6-20-10-14-22(15-11-20)31-25(34)18-30-24-7-3-4-16-29-24;/h3-4,7-16,23,37H,17-18,28H2,(H,29,30)(H,31,34)(H,32,35)(H,33,36);1H4/t23-;/m0./s1
• InChIKey: FNEALJXMRKFBET-BQAIUKQQSA-N
• XLogP: 1.73
• TPSA: 158.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	6
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'}, {'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-[4-[4-[[2-(pyridin-2-ylamino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane?

The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-(pyridin-2-ylamino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane (CID 158082907) is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-(pyridin-2-ylamino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane.

What is the SMILES notation for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-(pyridin-2-ylamino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane?

The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-(pyridin-2-ylamino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane is C.NC[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(NC(=O)CNc3ccccn3)cc2)cc1)C(=O)NO.

What is the InChIKey of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-(pyridin-2-ylamino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane?

The InChIKey is FNEALJXMRKFBET-BQAIUKQQSA-N. The full InChI is InChI=1S/C27H24N6O4.CH4/c28-17-23(27(36)33-37)32-26(35)21-12-8-19(9-13-21)5-1-2-6-20-10-14-22(15-11-20)31-25(34)18-30-24-7-3-4-16-29-24;/h3-4,7-16,23,37H,17-18,28H2,(H,29,30)(H,31,34)(H,32,35)(H,33,36);1H4/t23-;/m0./s1.

What are the key properties of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-(pyridin-2-ylamino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane?

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-(pyridin-2-ylamino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane has a molecular weight of 512.57 g/mol, XLogP of 1.73, 8 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-[4-[[2-(pyridin-2-ylamino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane is sourced from PubChem (CID 158082907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).