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

C25H31N5O4 — CID 89141214

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

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]benzamide (PubChem CID 89141214) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]benzamide
• PubChem CID: 89141214
• Molecular Formula: C25H31N5O4
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.24
• IUPAC Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]benzamide
• SMILES: NC[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)CN[C@@H]3C[C@@H]4CC[C@@H]3C4)cc2)cc1)C(=O)NO
• InChI: InChI=1S/C25H31N5O4/c26-13-22(25(33)30-34)29-24(32)18-5-3-16(4-6-18)17-7-9-20(10-8-17)28-23(31)14-27-21-12-15-1-2-19(21)11-15/h3-10,15,19,21-22,27,34H,1-2,11-14,26H2,(H,28,31)(H,29,32)(H,30,33)/t15-,19-,21-,22+/m1/s1
• InChIKey: FZGAIVJUOCQFJC-PYYHNFOQSA-N
• XLogP: 1.63
• TPSA: 145.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	1.63
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'}

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]benzamide (CID 89141214) is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]benzamide.

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

The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]benzamide is NC[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)CN[C@@H]3C[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-[4-[[2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]benzamide?

The InChIKey is FZGAIVJUOCQFJC-PYYHNFOQSA-N. The full InChI is InChI=1S/C25H31N5O4/c26-13-22(25(33)30-34)29-24(32)18-5-3-16(4-6-18)17-7-9-20(10-8-17)28-23(31)14-27-21-12-15-1-2-19(21)11-15/h3-10,15,19,21-22,27,34H,1-2,11-14,26H2,(H,28,31)(H,29,32)(H,30,33)/t15-,19-,21-,22+/m1/s1.

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

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]benzamide has a molecular weight of 465.55 g/mol, XLogP of 1.63, 9 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-[[2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]benzamide is sourced from PubChem (CID 89141214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).