2-methyl-5-[[3-[[2-(2-methylpropanoyl)-1-benzofuran-5-yl]oxy]cyclobutyl]amino]-1-[5-[(2R)-1-(methylsulfanylamino)propan-2-yl]oxy-1-benzofuran-2-yl]hexan-1-one

C35H44N2O6S — CID 135174657

About 2-methyl-5-[[3-[[2-(2-methylpropanoyl)-1-benzofuran-5-yl]oxy]cyclobutyl]amino]-1-[5-[(2R)-1-(methylsulfanylamino)propan-2-yl]oxy-1-benzofuran-2-yl]hexan-1-one

2-methyl-5-[[3-[[2-(2-methylpropanoyl)-1-benzofuran-5-yl]oxy]cyclobutyl]amino]-1-[5-[(2R)-1-(methylsulfanylamino)propan-2-yl]oxy-1-benzofuran-2-yl]hexan-1-one (PubChem CID 135174657) has the molecular formula C35H44N2O6S and a molecular weight of 620.81 g/mol. Its IUPAC name is 2-methyl-5-[[3-[[2-(2-methylpropanoyl)-1-benzofuran-5-yl]oxy]cyclobutyl]amino]-1-[5-[(2R)-1-(methylsulfanylamino)propan-2-yl]oxy-1-benzofuran-2-yl]hexan-1-one.

Molecular Properties

• Compound Name: 2-methyl-5-[[3-[[2-(2-methylpropanoyl)-1-benzofuran-5-yl]oxy]cyclobutyl]amino]-1-[5-[(2R)-1-(methylsulfanylamino)propan-2-yl]oxy-1-benzofuran-2-yl]hexan-1-one
• PubChem CID: 135174657
• Molecular Formula: C35H44N2O6S
• Molecular Weight: 620.81 g/mol
• Exact Mass: 620.29
• IUPAC Name: 2-methyl-5-[[3-[[2-(2-methylpropanoyl)-1-benzofuran-5-yl]oxy]cyclobutyl]amino]-1-[5-[(2R)-1-(methylsulfanylamino)propan-2-yl]oxy-1-benzofuran-2-yl]hexan-1-one
• SMILES: CSNC[C@@H](C)Oc1ccc2oc(C(=O)C(C)CCC(C)NC3CC(Oc4ccc5oc(C(=O)C(C)C)cc5c4)C3)cc2c1
• InChI: InChI=1S/C35H44N2O6S/c1-20(2)34(38)32-15-25-14-28(10-12-30(25)42-32)41-29-17-26(18-29)37-22(4)8-7-21(3)35(39)33-16-24-13-27(9-11-31(24)43-33)40-23(5)19-36-44-6/h9-16,20-23,26,29,36-37H,7-8,17-19H2,1-6H3/t21?,22?,23-,26?,29?/m1/s1
• InChIKey: YEIMPFNCXKKQOG-XFEPCDTISA-N
• XLogP: 7.84
• TPSA: 102.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.81
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[3-[[2-(2-methylpropanoyl)-1-benzofuran-5-yl]oxy]cyclobutyl]amino]-1-[5-[(2R)-1-(methylsulfanylamino)propan-2-yl]oxy-1-benzofuran-2-yl]hexan-1-one?

The IUPAC name of 2-methyl-5-[[3-[[2-(2-methylpropanoyl)-1-benzofuran-5-yl]oxy]cyclobutyl]amino]-1-[5-[(2R)-1-(methylsulfanylamino)propan-2-yl]oxy-1-benzofuran-2-yl]hexan-1-one (CID 135174657) is 2-methyl-5-[[3-[[2-(2-methylpropanoyl)-1-benzofuran-5-yl]oxy]cyclobutyl]amino]-1-[5-[(2R)-1-(methylsulfanylamino)propan-2-yl]oxy-1-benzofuran-2-yl]hexan-1-one.

What is the SMILES notation for 2-methyl-5-[[3-[[2-(2-methylpropanoyl)-1-benzofuran-5-yl]oxy]cyclobutyl]amino]-1-[5-[(2R)-1-(methylsulfanylamino)propan-2-yl]oxy-1-benzofuran-2-yl]hexan-1-one?

The canonical SMILES for 2-methyl-5-[[3-[[2-(2-methylpropanoyl)-1-benzofuran-5-yl]oxy]cyclobutyl]amino]-1-[5-[(2R)-1-(methylsulfanylamino)propan-2-yl]oxy-1-benzofuran-2-yl]hexan-1-one is CSNC[C@@H](C)Oc1ccc2oc(C(=O)C(C)CCC(C)NC3CC(Oc4ccc5oc(C(=O)C(C)C)cc5c4)C3)cc2c1.

What is the InChIKey of 2-methyl-5-[[3-[[2-(2-methylpropanoyl)-1-benzofuran-5-yl]oxy]cyclobutyl]amino]-1-[5-[(2R)-1-(methylsulfanylamino)propan-2-yl]oxy-1-benzofuran-2-yl]hexan-1-one?

The InChIKey is YEIMPFNCXKKQOG-XFEPCDTISA-N. The full InChI is InChI=1S/C35H44N2O6S/c1-20(2)34(38)32-15-25-14-28(10-12-30(25)42-32)41-29-17-26(18-29)37-22(4)8-7-21(3)35(39)33-16-24-13-27(9-11-31(24)43-33)40-23(5)19-36-44-6/h9-16,20-23,26,29,36-37H,7-8,17-19H2,1-6H3/t21?,22?,23-,26?,29?/m1/s1.

What are the key properties of 2-methyl-5-[[3-[[2-(2-methylpropanoyl)-1-benzofuran-5-yl]oxy]cyclobutyl]amino]-1-[5-[(2R)-1-(methylsulfanylamino)propan-2-yl]oxy-1-benzofuran-2-yl]hexan-1-one?

2-methyl-5-[[3-[[2-(2-methylpropanoyl)-1-benzofuran-5-yl]oxy]cyclobutyl]amino]-1-[5-[(2R)-1-(methylsulfanylamino)propan-2-yl]oxy-1-benzofuran-2-yl]hexan-1-one has a molecular weight of 620.81 g/mol, XLogP of 7.84, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[[3-[[2-(2-methylpropanoyl)-1-benzofuran-5-yl]oxy]cyclobutyl]amino]-1-[5-[(2R)-1-(methylsulfanylamino)propan-2-yl]oxy-1-benzofuran-2-yl]hexan-1-one is sourced from PubChem (CID 135174657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).