5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid

C25H40N6O6S — CID 91260905

About 5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid

5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid (PubChem CID 91260905) has the molecular formula C25H40N6O6S and a molecular weight of 552.70 g/mol. Its IUPAC name is 5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid
• PubChem CID: 91260905
• Molecular Formula: C25H40N6O6S
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.27
• IUPAC Name: 5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid
• SMILES: Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCCC(NC(=O)N2CCN(C)CC2)C(=O)O)c(C)c2c1OC(C)(C)C2
• InChI: InChI=1S/C25H40N6O6S/c1-15-16(2)21(17(3)18-14-25(4,5)37-20(15)18)38(35,36)29-23(26)27-9-7-8-19(22(32)33)28-24(34)31-12-10-30(6)11-13-31/h19H,7-14H2,1-6H3,(H,28,34)(H,32,33)(H3,26,27,29)
• InChIKey: IKTJIBWTAMVEMA-UHFFFAOYSA-N
• XLogP: 1.11
• TPSA: 166.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	1.11
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'}

Frequently Asked Questions

What is the IUPAC name of 5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid?

The IUPAC name of 5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid (CID 91260905) is 5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid.

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

The canonical SMILES for 5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCCC(NC(=O)N2CCN(C)CC2)C(=O)O)c(C)c2c1OC(C)(C)C2.

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

The InChIKey is IKTJIBWTAMVEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N6O6S/c1-15-16(2)21(17(3)18-14-25(4,5)37-20(15)18)38(35,36)29-23(26)27-9-7-8-19(22(32)33)28-24(34)31-12-10-30(6)11-13-31/h19H,7-14H2,1-6H3,(H,28,34)(H,32,33)(H3,26,27,29).

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

5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid has a molecular weight of 552.70 g/mol, XLogP of 1.11, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 91260905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).