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

C27H36N4O5 — CID 87199569

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

4-[4-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (PubChem CID 87199569) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is 4-[4-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
• PubChem CID: 87199569
• Molecular Formula: C27H36N4O5
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.27
• IUPAC Name: 4-[4-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
• SMILES: CC1CCCC(NCC(=O)Nc2ccc(-c3ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc3)cc2)C1C
• InChI: InChI=1S/C27H36N4O5/c1-16-5-4-6-23(17(16)2)28-15-24(33)29-22-13-11-20(12-14-22)19-7-9-21(10-8-19)26(34)30-25(18(3)32)27(35)31-36/h7-14,16-18,23,25,28,32,36H,4-6,15H2,1-3H3,(H,29,33)(H,30,34)(H,31,35)/t16?,17?,18-,23?,25+/m1/s1
• InChIKey: WUOYLLVDMBAKKH-PTRCHQJKSA-N
• XLogP: 2.69
• TPSA: 139.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	2.69
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 4-[4-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?

The IUPAC name of 4-[4-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (CID 87199569) is 4-[4-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

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

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

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

The InChIKey is WUOYLLVDMBAKKH-PTRCHQJKSA-N. The full InChI is InChI=1S/C27H36N4O5/c1-16-5-4-6-23(17(16)2)28-15-24(33)29-22-13-11-20(12-14-22)19-7-9-21(10-8-19)26(34)30-25(18(3)32)27(35)31-36/h7-14,16-18,23,25,28,32,36H,4-6,15H2,1-3H3,(H,29,33)(H,30,34)(H,31,35)/t16?,17?,18-,23?,25+/m1/s1.

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

4-[4-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 496.61 g/mol, XLogP of 2.69, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 87199569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).