tert-butyl 2-[[6-[2-(4-tert-butylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C33H44N4O6S — CID 86672252

About tert-butyl 2-[[6-[2-(4-tert-butylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

tert-butyl 2-[[6-[2-(4-tert-butylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 86672252) has the molecular formula C33H44N4O6S and a molecular weight of 624.80 g/mol. Its IUPAC name is tert-butyl 2-[[6-[2-(4-tert-butylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[6-[2-(4-tert-butylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
• PubChem CID: 86672252
• Molecular Formula: C33H44N4O6S
• Molecular Weight: 624.80 g/mol
• Exact Mass: 624.30
• IUPAC Name: tert-butyl 2-[[6-[2-(4-tert-butylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
• SMILES: CC(C)(C)OC(=O)CN(C(=O)OC(C)(C)C)c1cccc(C(Cc2ccc(C(C)(C)C)cc2)NS(=O)(=O)c2cccnc2)n1
• InChI: InChI=1S/C33H44N4O6S/c1-31(2,3)24-17-15-23(16-18-24)20-27(36-44(40,41)25-12-11-19-34-21-25)26-13-10-14-28(35-26)37(30(39)43-33(7,8)9)22-29(38)42-32(4,5)6/h10-19,21,27,36H,20,22H2,1-9H3
• InChIKey: PROLFLQOOGEQRC-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 127.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.80
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-[2-(4-tert-butylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

The IUPAC name of tert-butyl 2-[[6-[2-(4-tert-butylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 86672252) is tert-butyl 2-[[6-[2-(4-tert-butylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[6-[2-(4-tert-butylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[6-[2-(4-tert-butylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is CC(C)(C)OC(=O)CN(C(=O)OC(C)(C)C)c1cccc(C(Cc2ccc(C(C)(C)C)cc2)NS(=O)(=O)c2cccnc2)n1.

What is the InChIKey of tert-butyl 2-[[6-[2-(4-tert-butylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

The InChIKey is PROLFLQOOGEQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O6S/c1-31(2,3)24-17-15-23(16-18-24)20-27(36-44(40,41)25-12-11-19-34-21-25)26-13-10-14-28(35-26)37(30(39)43-33(7,8)9)22-29(38)42-32(4,5)6/h10-19,21,27,36H,20,22H2,1-9H3.

What are the key properties of tert-butyl 2-[[6-[2-(4-tert-butylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

tert-butyl 2-[[6-[2-(4-tert-butylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 624.80 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[6-[2-(4-tert-butylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 86672252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).