2-amino-6-[[[(2-methylpropan-2-yl)oxyamino]-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]hexanoic acid

C24H40N4O6S — CID 118222255

About 2-amino-6-[[[(2-methylpropan-2-yl)oxyamino]-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]hexanoic acid

2-amino-6-[[[(2-methylpropan-2-yl)oxyamino]-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]hexanoic acid (PubChem CID 118222255) has the molecular formula C24H40N4O6S and a molecular weight of 512.67 g/mol. Its IUPAC name is 2-amino-6-[[[(2-methylpropan-2-yl)oxyamino]-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]hexanoic acid.

Molecular Properties

• Compound Name: 2-amino-6-[[[(2-methylpropan-2-yl)oxyamino]-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]hexanoic acid
• PubChem CID: 118222255
• Molecular Formula: C24H40N4O6S
• Molecular Weight: 512.67 g/mol
• Exact Mass: 512.27
• IUPAC Name: 2-amino-6-[[[(2-methylpropan-2-yl)oxyamino]-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]hexanoic acid
• SMILES: Cc1c(C)c(S(=O)(=O)N/C(=N/CCCCC(N)C(=O)O)NOC(C)(C)C)c(C)c2c1OC(C)(C)C2
• InChI: InChI=1S/C24H40N4O6S/c1-14-15(2)20(16(3)17-13-24(7,8)33-19(14)17)35(31,32)28-22(27-34-23(4,5)6)26-12-10-9-11-18(25)21(29)30/h18H,9-13,25H2,1-8H3,(H,29,30)(H2,26,27,28)
• InChIKey: ICJYGHWINTUZPO-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 152.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.67
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-amino-6-[[[(2-methylpropan-2-yl)oxyamino]-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]hexanoic acid?

The IUPAC name of 2-amino-6-[[[(2-methylpropan-2-yl)oxyamino]-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]hexanoic acid (CID 118222255) is 2-amino-6-[[[(2-methylpropan-2-yl)oxyamino]-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]hexanoic acid.

What is the SMILES notation for 2-amino-6-[[[(2-methylpropan-2-yl)oxyamino]-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]hexanoic acid?

The canonical SMILES for 2-amino-6-[[[(2-methylpropan-2-yl)oxyamino]-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]hexanoic acid is Cc1c(C)c(S(=O)(=O)N/C(=N/CCCCC(N)C(=O)O)NOC(C)(C)C)c(C)c2c1OC(C)(C)C2.

What is the InChIKey of 2-amino-6-[[[(2-methylpropan-2-yl)oxyamino]-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]hexanoic acid?

The InChIKey is ICJYGHWINTUZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O6S/c1-14-15(2)20(16(3)17-13-24(7,8)33-19(14)17)35(31,32)28-22(27-34-23(4,5)6)26-12-10-9-11-18(25)21(29)30/h18H,9-13,25H2,1-8H3,(H,29,30)(H2,26,27,28).

What are the key properties of 2-amino-6-[[[(2-methylpropan-2-yl)oxyamino]-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]hexanoic acid?

2-amino-6-[[[(2-methylpropan-2-yl)oxyamino]-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]hexanoic acid has a molecular weight of 512.67 g/mol, XLogP of 2.86, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[[[(2-methylpropan-2-yl)oxyamino]-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]hexanoic acid is sourced from PubChem (CID 118222255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).