methyl N-[6-[[[2-[3-(2,3-dihydro-1-benzofuran-6-ylsulfonylamino)-7-methyl-2-oxoazepan-1-yl]acetyl]amino]methyl]-5-methylpyridazin-3-yl]carbamate

C25H32N6O7S — CID 22985385

About methyl N-[6-[[[2-[3-(2,3-dihydro-1-benzofuran-6-ylsulfonylamino)-7-methyl-2-oxoazepan-1-yl]acetyl]amino]methyl]-5-methylpyridazin-3-yl]carbamate

methyl N-[6-[[[2-[3-(2,3-dihydro-1-benzofuran-6-ylsulfonylamino)-7-methyl-2-oxoazepan-1-yl]acetyl]amino]methyl]-5-methylpyridazin-3-yl]carbamate (PubChem CID 22985385) has the molecular formula C25H32N6O7S and a molecular weight of 560.63 g/mol. Its IUPAC name is methyl N-[6-[[[2-[3-(2,3-dihydro-1-benzofuran-6-ylsulfonylamino)-7-methyl-2-oxoazepan-1-yl]acetyl]amino]methyl]-5-methylpyridazin-3-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[6-[[[2-[3-(2,3-dihydro-1-benzofuran-6-ylsulfonylamino)-7-methyl-2-oxoazepan-1-yl]acetyl]amino]methyl]-5-methylpyridazin-3-yl]carbamate
• PubChem CID: 22985385
• Molecular Formula: C25H32N6O7S
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.21
• IUPAC Name: methyl N-[6-[[[2-[3-(2,3-dihydro-1-benzofuran-6-ylsulfonylamino)-7-methyl-2-oxoazepan-1-yl]acetyl]amino]methyl]-5-methylpyridazin-3-yl]carbamate
• SMILES: COC(=O)Nc1cc(C)c(CNC(=O)CN2C(=O)C(NS(=O)(=O)c3ccc4c(c3)OCC4)CCCC2C)nn1
• InChI: InChI=1S/C25H32N6O7S/c1-15-11-22(27-25(34)37-3)29-28-20(15)13-26-23(32)14-31-16(2)5-4-6-19(24(31)33)30-39(35,36)18-8-7-17-9-10-38-21(17)12-18/h7-8,11-12,16,19,30H,4-6,9-10,13-14H2,1-3H3,(H,26,32)(H,27,29,34)
• InChIKey: XKSJMIIFSNUEES-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 168.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[[[2-[3-(2,3-dihydro-1-benzofuran-6-ylsulfonylamino)-7-methyl-2-oxoazepan-1-yl]acetyl]amino]methyl]-5-methylpyridazin-3-yl]carbamate?

The IUPAC name of methyl N-[6-[[[2-[3-(2,3-dihydro-1-benzofuran-6-ylsulfonylamino)-7-methyl-2-oxoazepan-1-yl]acetyl]amino]methyl]-5-methylpyridazin-3-yl]carbamate (CID 22985385) is methyl N-[6-[[[2-[3-(2,3-dihydro-1-benzofuran-6-ylsulfonylamino)-7-methyl-2-oxoazepan-1-yl]acetyl]amino]methyl]-5-methylpyridazin-3-yl]carbamate.

What is the SMILES notation for methyl N-[6-[[[2-[3-(2,3-dihydro-1-benzofuran-6-ylsulfonylamino)-7-methyl-2-oxoazepan-1-yl]acetyl]amino]methyl]-5-methylpyridazin-3-yl]carbamate?

The canonical SMILES for methyl N-[6-[[[2-[3-(2,3-dihydro-1-benzofuran-6-ylsulfonylamino)-7-methyl-2-oxoazepan-1-yl]acetyl]amino]methyl]-5-methylpyridazin-3-yl]carbamate is COC(=O)Nc1cc(C)c(CNC(=O)CN2C(=O)C(NS(=O)(=O)c3ccc4c(c3)OCC4)CCCC2C)nn1.

What is the InChIKey of methyl N-[6-[[[2-[3-(2,3-dihydro-1-benzofuran-6-ylsulfonylamino)-7-methyl-2-oxoazepan-1-yl]acetyl]amino]methyl]-5-methylpyridazin-3-yl]carbamate?

The InChIKey is XKSJMIIFSNUEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O7S/c1-15-11-22(27-25(34)37-3)29-28-20(15)13-26-23(32)14-31-16(2)5-4-6-19(24(31)33)30-39(35,36)18-8-7-17-9-10-38-21(17)12-18/h7-8,11-12,16,19,30H,4-6,9-10,13-14H2,1-3H3,(H,26,32)(H,27,29,34).

What are the key properties of methyl N-[6-[[[2-[3-(2,3-dihydro-1-benzofuran-6-ylsulfonylamino)-7-methyl-2-oxoazepan-1-yl]acetyl]amino]methyl]-5-methylpyridazin-3-yl]carbamate?

methyl N-[6-[[[2-[3-(2,3-dihydro-1-benzofuran-6-ylsulfonylamino)-7-methyl-2-oxoazepan-1-yl]acetyl]amino]methyl]-5-methylpyridazin-3-yl]carbamate has a molecular weight of 560.63 g/mol, XLogP of 1.26, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[6-[[[2-[3-(2,3-dihydro-1-benzofuran-6-ylsulfonylamino)-7-methyl-2-oxoazepan-1-yl]acetyl]amino]methyl]-5-methylpyridazin-3-yl]carbamate is sourced from PubChem (CID 22985385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).