N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]ethynyl]benzamide

C27H31N5O4 — CID 87103030

About N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]ethynyl]benzamide

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]ethynyl]benzamide (PubChem CID 87103030) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]ethynyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]ethynyl]benzamide
• PubChem CID: 87103030
• Molecular Formula: C27H31N5O4
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.24
• IUPAC Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]ethynyl]benzamide
• SMILES: NC[C@H](NC(=O)c1ccc(C#Cc2ccc(NC(=O)CNC3C[C@H]4CC[C@H]3C4)cc2)cc1)C(=O)NO
• InChI: InChI=1S/C27H31N5O4/c28-15-24(27(35)32-36)31-26(34)20-8-3-17(4-9-20)1-2-18-6-11-22(12-7-18)30-25(33)16-29-23-14-19-5-10-21(23)13-19/h3-4,6-9,11-12,19,21,23-24,29,36H,5,10,13-16,28H2,(H,30,33)(H,31,34)(H,32,35)/t19-,21-,23?,24-/m0/s1
• InChIKey: UZHGBCWNTRAAEW-MHFQOHMYSA-N
• XLogP: 1.37
• TPSA: 145.58 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	489.58
LogP ≤ 5	1.37
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-[2-[4-[[2-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]ethynyl]benzamide?

The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]ethynyl]benzamide (CID 87103030) is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]ethynyl]benzamide.

What is the SMILES notation for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]ethynyl]benzamide?

The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]ethynyl]benzamide is NC[C@H](NC(=O)c1ccc(C#Cc2ccc(NC(=O)CNC3C[C@H]4CC[C@H]3C4)cc2)cc1)C(=O)NO.

What is the InChIKey of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]ethynyl]benzamide?

The InChIKey is UZHGBCWNTRAAEW-MHFQOHMYSA-N. The full InChI is InChI=1S/C27H31N5O4/c28-15-24(27(35)32-36)31-26(34)20-8-3-17(4-9-20)1-2-18-6-11-22(12-7-18)30-25(33)16-29-23-14-19-5-10-21(23)13-19/h3-4,6-9,11-12,19,21,23-24,29,36H,5,10,13-16,28H2,(H,30,33)(H,31,34)(H,32,35)/t19-,21-,23?,24-/m0/s1.

What are the key properties of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]ethynyl]benzamide?

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]ethynyl]benzamide has a molecular weight of 489.58 g/mol, XLogP of 1.37, 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-[2-[4-[[2-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]ethynyl]benzamide is sourced from PubChem (CID 87103030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).