N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[(2-anilinoacetyl)amino]phenyl]buta-1,3-diynyl]benzamide

C28H25N5O4 — CID 59697250

About N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[(2-anilinoacetyl)amino]phenyl]buta-1,3-diynyl]benzamide

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[(2-anilinoacetyl)amino]phenyl]buta-1,3-diynyl]benzamide (PubChem CID 59697250) has the molecular formula C28H25N5O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[(2-anilinoacetyl)amino]phenyl]buta-1,3-diynyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[(2-anilinoacetyl)amino]phenyl]buta-1,3-diynyl]benzamide
• PubChem CID: 59697250
• Molecular Formula: C28H25N5O4
• Molecular Weight: 495.54 g/mol
• Exact Mass: 495.19
• IUPAC Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[(2-anilinoacetyl)amino]phenyl]buta-1,3-diynyl]benzamide
• SMILES: NC[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(NC(=O)CNc3ccccc3)cc2)cc1)C(=O)NO
• InChI: InChI=1S/C28H25N5O4/c29-18-25(28(36)33-37)32-27(35)22-14-10-20(11-15-22)6-4-5-7-21-12-16-24(17-13-21)31-26(34)19-30-23-8-2-1-3-9-23/h1-3,8-17,25,30,37H,18-19,29H2,(H,31,34)(H,32,35)(H,33,36)/t25-/m0/s1
• InChIKey: ORLANCOKIDRCES-VWLOTQADSA-N
• XLogP: 1.70
• TPSA: 145.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.54
LogP ≤ 5	1.70
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 N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[(2-anilinoacetyl)amino]phenyl]buta-1,3-diynyl]benzamide?

The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[(2-anilinoacetyl)amino]phenyl]buta-1,3-diynyl]benzamide (CID 59697250) is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[(2-anilinoacetyl)amino]phenyl]buta-1,3-diynyl]benzamide.

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

The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[(2-anilinoacetyl)amino]phenyl]buta-1,3-diynyl]benzamide is NC[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(NC(=O)CNc3ccccc3)cc2)cc1)C(=O)NO.

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

The InChIKey is ORLANCOKIDRCES-VWLOTQADSA-N. The full InChI is InChI=1S/C28H25N5O4/c29-18-25(28(36)33-37)32-27(35)22-14-10-20(11-15-22)6-4-5-7-21-12-16-24(17-13-21)31-26(34)19-30-23-8-2-1-3-9-23/h1-3,8-17,25,30,37H,18-19,29H2,(H,31,34)(H,32,35)(H,33,36)/t25-/m0/s1.

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

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[(2-anilinoacetyl)amino]phenyl]buta-1,3-diynyl]benzamide has a molecular weight of 495.54 g/mol, XLogP of 1.70, 8 rotatable bonds, 6 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-[4-[4-[(2-anilinoacetyl)amino]phenyl]buta-1,3-diynyl]benzamide is sourced from PubChem (CID 59697250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).