[(3S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-hydroxy-1-[(1-methylcyclopropyl)amino]-1-oxohexan-3-yl]azanium chloride

C24H40ClN5O5S — CID 164539434

About [(3S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-hydroxy-1-[(1-methylcyclopropyl)amino]-1-oxohexan-3-yl]azanium chloride

[(3S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-hydroxy-1-[(1-methylcyclopropyl)amino]-1-oxohexan-3-yl]azanium chloride (PubChem CID 164539434) has the molecular formula C24H40ClN5O5S and a molecular weight of 546.13 g/mol. Its IUPAC name is [(3S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-hydroxy-1-[(1-methylcyclopropyl)amino]-1-oxohexan-3-yl]azanium chloride.

Molecular Properties

• Compound Name: [(3S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-hydroxy-1-[(1-methylcyclopropyl)amino]-1-oxohexan-3-yl]azanium chloride
• PubChem CID: 164539434
• Molecular Formula: C24H40ClN5O5S
• Molecular Weight: 546.13 g/mol
• Exact Mass: 545.24
• IUPAC Name: [(3S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-hydroxy-1-[(1-methylcyclopropyl)amino]-1-oxohexan-3-yl]azanium chloride
• SMILES: Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H]([NH3+])C(O)C(=O)NC2(C)CC2)c(C)c2c1OC(C)(C)C2.[Cl-]
• InChI: InChI=1S/C24H39N5O5S.ClH/c1-13-14(2)20(15(3)16-12-23(4,5)34-19(13)16)35(32,33)29-22(26)27-11-7-8-17(25)18(30)21(31)28-24(6)9-10-24;/h17-18,30H,7-12,25H2,1-6H3,(H,28,31)(H3,26,27,29);1H/t17-,18?;/m0./s1
• InChIKey: LGNYTWKONJCCIF-OQICONIUSA-N
• XLogP: -2.66
• TPSA: 170.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.13
LogP ≤ 5	-2.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-hydroxy-1-[(1-methylcyclopropyl)amino]-1-oxohexan-3-yl]azanium chloride?

The IUPAC name of [(3S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-hydroxy-1-[(1-methylcyclopropyl)amino]-1-oxohexan-3-yl]azanium chloride (CID 164539434) is [(3S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-hydroxy-1-[(1-methylcyclopropyl)amino]-1-oxohexan-3-yl]azanium chloride.

What is the SMILES notation for [(3S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-hydroxy-1-[(1-methylcyclopropyl)amino]-1-oxohexan-3-yl]azanium chloride?

The canonical SMILES for [(3S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-hydroxy-1-[(1-methylcyclopropyl)amino]-1-oxohexan-3-yl]azanium chloride is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H]([NH3+])C(O)C(=O)NC2(C)CC2)c(C)c2c1OC(C)(C)C2.[Cl-].

What is the InChIKey of [(3S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-hydroxy-1-[(1-methylcyclopropyl)amino]-1-oxohexan-3-yl]azanium chloride?

The InChIKey is LGNYTWKONJCCIF-OQICONIUSA-N. The full InChI is InChI=1S/C24H39N5O5S.ClH/c1-13-14(2)20(15(3)16-12-23(4,5)34-19(13)16)35(32,33)29-22(26)27-11-7-8-17(25)18(30)21(31)28-24(6)9-10-24;/h17-18,30H,7-12,25H2,1-6H3,(H,28,31)(H3,26,27,29);1H/t17-,18?;/m0./s1.

What are the key properties of [(3S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-hydroxy-1-[(1-methylcyclopropyl)amino]-1-oxohexan-3-yl]azanium chloride?

[(3S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-hydroxy-1-[(1-methylcyclopropyl)amino]-1-oxohexan-3-yl]azanium chloride has a molecular weight of 546.13 g/mol, XLogP of -2.66, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-hydroxy-1-[(1-methylcyclopropyl)amino]-1-oxohexan-3-yl]azanium chloride is sourced from PubChem (CID 164539434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).