(2S,11S,12R)-7-(benzenesulfonyl)-11-N-hydroxy-2-N-methyl-12-(2-methylpropyl)-13-oxo-1,7-diazacyclotridecane-2,11-dicarboxamide

C24H38N4O6S — CID 11081788

About (2S,11S,12R)-7-(benzenesulfonyl)-11-N-hydroxy-2-N-methyl-12-(2-methylpropyl)-13-oxo-1,7-diazacyclotridecane-2,11-dicarboxamide

(2S,11S,12R)-7-(benzenesulfonyl)-11-N-hydroxy-2-N-methyl-12-(2-methylpropyl)-13-oxo-1,7-diazacyclotridecane-2,11-dicarboxamide (PubChem CID 11081788) has the molecular formula C24H38N4O6S and a molecular weight of 510.66 g/mol. Its IUPAC name is (2S,11S,12R)-7-(benzenesulfonyl)-11-N-hydroxy-2-N-methyl-12-(2-methylpropyl)-13-oxo-1,7-diazacyclotridecane-2,11-dicarboxamide.

Molecular Properties

• Compound Name: (2S,11S,12R)-7-(benzenesulfonyl)-11-N-hydroxy-2-N-methyl-12-(2-methylpropyl)-13-oxo-1,7-diazacyclotridecane-2,11-dicarboxamide
• PubChem CID: 11081788
• Molecular Formula: C24H38N4O6S
• Molecular Weight: 510.66 g/mol
• Exact Mass: 510.25
• IUPAC Name: (2S,11S,12R)-7-(benzenesulfonyl)-11-N-hydroxy-2-N-methyl-12-(2-methylpropyl)-13-oxo-1,7-diazacyclotridecane-2,11-dicarboxamide
• SMILES: CNC(=O)[C@@H]1CCCCN(S(=O)(=O)c2ccccc2)CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
• InChI: InChI=1S/C24H38N4O6S/c1-17(2)16-20-19(23(30)27-32)12-9-15-28(35(33,34)18-10-5-4-6-11-18)14-8-7-13-21(24(31)25-3)26-22(20)29/h4-6,10-11,17,19-21,32H,7-9,12-16H2,1-3H3,(H,25,31)(H,26,29)(H,27,30)/t19-,20+,21-/m0/s1
• InChIKey: HLOJKFSLAAGGSY-HBMCJLEFSA-N
• XLogP: 1.66
• TPSA: 144.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.66
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	4
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 (2S,11S,12R)-7-(benzenesulfonyl)-11-N-hydroxy-2-N-methyl-12-(2-methylpropyl)-13-oxo-1,7-diazacyclotridecane-2,11-dicarboxamide?

The IUPAC name of (2S,11S,12R)-7-(benzenesulfonyl)-11-N-hydroxy-2-N-methyl-12-(2-methylpropyl)-13-oxo-1,7-diazacyclotridecane-2,11-dicarboxamide (CID 11081788) is (2S,11S,12R)-7-(benzenesulfonyl)-11-N-hydroxy-2-N-methyl-12-(2-methylpropyl)-13-oxo-1,7-diazacyclotridecane-2,11-dicarboxamide.

What is the SMILES notation for (2S,11S,12R)-7-(benzenesulfonyl)-11-N-hydroxy-2-N-methyl-12-(2-methylpropyl)-13-oxo-1,7-diazacyclotridecane-2,11-dicarboxamide?

The canonical SMILES for (2S,11S,12R)-7-(benzenesulfonyl)-11-N-hydroxy-2-N-methyl-12-(2-methylpropyl)-13-oxo-1,7-diazacyclotridecane-2,11-dicarboxamide is CNC(=O)[C@@H]1CCCCN(S(=O)(=O)c2ccccc2)CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1.

What is the InChIKey of (2S,11S,12R)-7-(benzenesulfonyl)-11-N-hydroxy-2-N-methyl-12-(2-methylpropyl)-13-oxo-1,7-diazacyclotridecane-2,11-dicarboxamide?

The InChIKey is HLOJKFSLAAGGSY-HBMCJLEFSA-N. The full InChI is InChI=1S/C24H38N4O6S/c1-17(2)16-20-19(23(30)27-32)12-9-15-28(35(33,34)18-10-5-4-6-11-18)14-8-7-13-21(24(31)25-3)26-22(20)29/h4-6,10-11,17,19-21,32H,7-9,12-16H2,1-3H3,(H,25,31)(H,26,29)(H,27,30)/t19-,20+,21-/m0/s1.

What are the key properties of (2S,11S,12R)-7-(benzenesulfonyl)-11-N-hydroxy-2-N-methyl-12-(2-methylpropyl)-13-oxo-1,7-diazacyclotridecane-2,11-dicarboxamide?

(2S,11S,12R)-7-(benzenesulfonyl)-11-N-hydroxy-2-N-methyl-12-(2-methylpropyl)-13-oxo-1,7-diazacyclotridecane-2,11-dicarboxamide has a molecular weight of 510.66 g/mol, XLogP of 1.66, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,11S,12R)-7-(benzenesulfonyl)-11-N-hydroxy-2-N-methyl-12-(2-methylpropyl)-13-oxo-1,7-diazacyclotridecane-2,11-dicarboxamide is sourced from PubChem (CID 11081788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).