tert-butyl 2-[[6-[2-[4-(6-ethoxy-2-pyridinyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C36H43N5O7S — CID 140704203

About tert-butyl 2-[[6-[2-[4-(6-ethoxy-2-pyridinyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

tert-butyl 2-[[6-[2-[4-(6-ethoxy-2-pyridinyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 140704203) has the molecular formula C36H43N5O7S and a molecular weight of 689.84 g/mol. Its IUPAC name is tert-butyl 2-[[6-[2-[4-(6-ethoxy-2-pyridinyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[6-[2-[4-(6-ethoxy-2-pyridinyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
• PubChem CID: 140704203
• Molecular Formula: C36H43N5O7S
• Molecular Weight: 689.84 g/mol
• Exact Mass: 689.29
• IUPAC Name: tert-butyl 2-[[6-[2-[4-(6-ethoxy-2-pyridinyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
• SMILES: CCOc1cccc(-c2ccc(CC(NS(=O)(=O)c3ccccn3)c3cccc(N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n3)cc2)n1
• InChI: InChI=1S/C36H43N5O7S/c1-8-46-31-16-12-13-27(39-31)26-20-18-25(19-21-26)23-29(40-49(44,45)32-17-9-10-22-37-32)28-14-11-15-30(38-28)41(34(43)48-36(5,6)7)24-33(42)47-35(2,3)4/h9-22,29,40H,8,23-24H2,1-7H3
• InChIKey: WQFRPGKRMPMIGP-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 149.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.84
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-[2-[4-(6-ethoxy-2-pyridinyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

The IUPAC name of tert-butyl 2-[[6-[2-[4-(6-ethoxy-2-pyridinyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 140704203) is tert-butyl 2-[[6-[2-[4-(6-ethoxy-2-pyridinyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[6-[2-[4-(6-ethoxy-2-pyridinyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[6-[2-[4-(6-ethoxy-2-pyridinyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is CCOc1cccc(-c2ccc(CC(NS(=O)(=O)c3ccccn3)c3cccc(N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n3)cc2)n1.

What is the InChIKey of tert-butyl 2-[[6-[2-[4-(6-ethoxy-2-pyridinyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

The InChIKey is WQFRPGKRMPMIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O7S/c1-8-46-31-16-12-13-27(39-31)26-20-18-25(19-21-26)23-29(40-49(44,45)32-17-9-10-22-37-32)28-14-11-15-30(38-28)41(34(43)48-36(5,6)7)24-33(42)47-35(2,3)4/h9-22,29,40H,8,23-24H2,1-7H3.

What are the key properties of tert-butyl 2-[[6-[2-[4-(6-ethoxy-2-pyridinyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

tert-butyl 2-[[6-[2-[4-(6-ethoxy-2-pyridinyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 689.84 g/mol, XLogP of 6.28, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[6-[2-[4-(6-ethoxy-2-pyridinyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 140704203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).