tert-butyl 2-[[6-[[(3,4-diethylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C33H44N4O6S — CID 123267196

About tert-butyl 2-[[6-[[(3,4-diethylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

tert-butyl 2-[[6-[[(3,4-diethylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 123267196) has the molecular formula C33H44N4O6S and a molecular weight of 624.80 g/mol. Its IUPAC name is tert-butyl 2-[[6-[[(3,4-diethylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[6-[[(3,4-diethylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
• PubChem CID: 123267196
• Molecular Formula: C33H44N4O6S
• Molecular Weight: 624.80 g/mol
• Exact Mass: 624.30
• IUPAC Name: tert-butyl 2-[[6-[[(3,4-diethylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
• SMILES: CCc1ccc(CN(Cc2cccc(N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)S(=O)(=O)c2ccccn2)cc1CC
• InChI: InChI=1S/C33H44N4O6S/c1-9-25-18-17-24(20-26(25)10-2)21-36(44(40,41)29-16-11-12-19-34-29)22-27-14-13-15-28(35-27)37(31(39)43-33(6,7)8)23-30(38)42-32(3,4)5/h11-20H,9-10,21-23H2,1-8H3
• InChIKey: VJNKNYOECZLFSK-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 119.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.80
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-[[(3,4-diethylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

The IUPAC name of tert-butyl 2-[[6-[[(3,4-diethylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 123267196) is tert-butyl 2-[[6-[[(3,4-diethylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[6-[[(3,4-diethylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[6-[[(3,4-diethylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is CCc1ccc(CN(Cc2cccc(N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)S(=O)(=O)c2ccccn2)cc1CC.

What is the InChIKey of tert-butyl 2-[[6-[[(3,4-diethylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

The InChIKey is VJNKNYOECZLFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O6S/c1-9-25-18-17-24(20-26(25)10-2)21-36(44(40,41)29-16-11-12-19-34-29)22-27-14-13-15-28(35-27)37(31(39)43-33(6,7)8)23-30(38)42-32(3,4)5/h11-20H,9-10,21-23H2,1-8H3.

What are the key properties of tert-butyl 2-[[6-[[(3,4-diethylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

tert-butyl 2-[[6-[[(3,4-diethylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 624.80 g/mol, XLogP of 6.08, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[6-[[(3,4-diethylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 123267196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).