(2R)-N-[2-[[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]methylamino]-2-oxoethyl]-2-(benzylsulfonylamino)-3-hydroxy-N-methylpropanamide

C21H28N6O6S — CID 11752233

About (2R)-N-[2-[[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]methylamino]-2-oxoethyl]-2-(benzylsulfonylamino)-3-hydroxy-N-methylpropanamide

(2R)-N-[2-[[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]methylamino]-2-oxoethyl]-2-(benzylsulfonylamino)-3-hydroxy-N-methylpropanamide (PubChem CID 11752233) has the molecular formula C21H28N6O6S and a molecular weight of 492.56 g/mol. Its IUPAC name is (2R)-N-[2-[[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]methylamino]-2-oxoethyl]-2-(benzylsulfonylamino)-3-hydroxy-N-methylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-[2-[[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]methylamino]-2-oxoethyl]-2-(benzylsulfonylamino)-3-hydroxy-N-methylpropanamide
• PubChem CID: 11752233
• Molecular Formula: C21H28N6O6S
• Molecular Weight: 492.56 g/mol
• Exact Mass: 492.18
• IUPAC Name: (2R)-N-[2-[[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]methylamino]-2-oxoethyl]-2-(benzylsulfonylamino)-3-hydroxy-N-methylpropanamide
• SMILES: CN(CC(=O)NCc1ccc(/N=C(\N)NO)cc1)C(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C21H28N6O6S/c1-27(12-19(29)23-11-15-7-9-17(10-8-15)24-21(22)25-31)20(30)18(13-28)26-34(32,33)14-16-5-3-2-4-6-16/h2-10,18,26,28,31H,11-14H2,1H3,(H,23,29)(H3,22,24,25)/t18-/m1/s1
• InChIKey: DIVDRJHGYBLNAR-GOSISDBHSA-N
• XLogP: -0.83
• TPSA: 186.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.56
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]methylamino]-2-oxoethyl]-2-(benzylsulfonylamino)-3-hydroxy-N-methylpropanamide?

The IUPAC name of (2R)-N-[2-[[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]methylamino]-2-oxoethyl]-2-(benzylsulfonylamino)-3-hydroxy-N-methylpropanamide (CID 11752233) is (2R)-N-[2-[[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]methylamino]-2-oxoethyl]-2-(benzylsulfonylamino)-3-hydroxy-N-methylpropanamide.

What is the SMILES notation for (2R)-N-[2-[[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]methylamino]-2-oxoethyl]-2-(benzylsulfonylamino)-3-hydroxy-N-methylpropanamide?

The canonical SMILES for (2R)-N-[2-[[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]methylamino]-2-oxoethyl]-2-(benzylsulfonylamino)-3-hydroxy-N-methylpropanamide is CN(CC(=O)NCc1ccc(/N=C(\N)NO)cc1)C(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1.

What is the InChIKey of (2R)-N-[2-[[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]methylamino]-2-oxoethyl]-2-(benzylsulfonylamino)-3-hydroxy-N-methylpropanamide?

The InChIKey is DIVDRJHGYBLNAR-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28N6O6S/c1-27(12-19(29)23-11-15-7-9-17(10-8-15)24-21(22)25-31)20(30)18(13-28)26-34(32,33)14-16-5-3-2-4-6-16/h2-10,18,26,28,31H,11-14H2,1H3,(H,23,29)(H3,22,24,25)/t18-/m1/s1.

What are the key properties of (2R)-N-[2-[[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]methylamino]-2-oxoethyl]-2-(benzylsulfonylamino)-3-hydroxy-N-methylpropanamide?

(2R)-N-[2-[[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]methylamino]-2-oxoethyl]-2-(benzylsulfonylamino)-3-hydroxy-N-methylpropanamide has a molecular weight of 492.56 g/mol, XLogP of -0.83, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[2-[[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]methylamino]-2-oxoethyl]-2-(benzylsulfonylamino)-3-hydroxy-N-methylpropanamide is sourced from PubChem (CID 11752233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).