N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]phenyl]benzamide

C26H35N5O4 — CID 87199619

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

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]phenyl]benzamide (PubChem CID 87199619) has the molecular formula C26H35N5O4 and a molecular weight of 481.60 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]phenyl]benzamide
• PubChem CID: 87199619
• Molecular Formula: C26H35N5O4
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.27
• IUPAC Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]phenyl]benzamide
• SMILES: CC1CCCC(NCC(=O)Nc2ccc(-c3ccc(C(=O)N[C@@H](CN)C(=O)NO)cc3)cc2)C1C
• InChI: InChI=1S/C26H35N5O4/c1-16-4-3-5-22(17(16)2)28-15-24(32)29-21-12-10-19(11-13-21)18-6-8-20(9-7-18)25(33)30-23(14-27)26(34)31-35/h6-13,16-17,22-23,28,35H,3-5,14-15,27H2,1-2H3,(H,29,32)(H,30,33)(H,31,34)/t16?,17?,22?,23-/m0/s1
• InChIKey: MHBWLKBQFJQUPN-MFVBDYKBSA-N
• XLogP: 2.27
• TPSA: 145.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	2.27
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-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]phenyl]benzamide?

The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]phenyl]benzamide (CID 87199619) is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]phenyl]benzamide.

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

The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]phenyl]benzamide is CC1CCCC(NCC(=O)Nc2ccc(-c3ccc(C(=O)N[C@@H](CN)C(=O)NO)cc3)cc2)C1C.

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

The InChIKey is MHBWLKBQFJQUPN-MFVBDYKBSA-N. The full InChI is InChI=1S/C26H35N5O4/c1-16-4-3-5-22(17(16)2)28-15-24(32)29-21-12-10-19(11-13-21)18-6-8-20(9-7-18)25(33)30-23(14-27)26(34)31-35/h6-13,16-17,22-23,28,35H,3-5,14-15,27H2,1-2H3,(H,29,32)(H,30,33)(H,31,34)/t16?,17?,22?,23-/m0/s1.

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

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]phenyl]benzamide has a molecular weight of 481.60 g/mol, XLogP of 2.27, 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-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]phenyl]benzamide is sourced from PubChem (CID 87199619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).