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

C39H46N4O6S — CID 86672237

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

tert-butyl 2-[[6-[2-[4-(1-benzylcyclopropyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 86672237) has the molecular formula C39H46N4O6S and a molecular weight of 698.89 g/mol. Its IUPAC name is tert-butyl 2-[[6-[2-[4-(1-benzylcyclopropyl)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-(1-benzylcyclopropyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
• PubChem CID: 86672237
• Molecular Formula: C39H46N4O6S
• Molecular Weight: 698.89 g/mol
• Exact Mass: 698.31
• IUPAC Name: tert-butyl 2-[[6-[2-[4-(1-benzylcyclopropyl)phenyl]-1-(pyridin-2-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(C3(Cc4ccccc4)CC3)cc2)NS(=O)(=O)c2ccccn2)n1
• InChI: InChI=1S/C39H46N4O6S/c1-37(2,3)48-35(44)27-43(36(45)49-38(4,5)6)33-16-12-15-31(41-33)32(42-50(46,47)34-17-10-11-24-40-34)25-28-18-20-30(21-19-28)39(22-23-39)26-29-13-8-7-9-14-29/h7-21,24,32,42H,22-23,25-27H2,1-6H3
• InChIKey: UFPSYFZQIZWHNL-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 127.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.89
LogP ≤ 5	7.10
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-(1-benzylcyclopropyl)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-(1-benzylcyclopropyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 86672237) is tert-butyl 2-[[6-[2-[4-(1-benzylcyclopropyl)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-(1-benzylcyclopropyl)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-(1-benzylcyclopropyl)phenyl]-1-(pyridin-2-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(C3(Cc4ccccc4)CC3)cc2)NS(=O)(=O)c2ccccn2)n1.

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

The InChIKey is UFPSYFZQIZWHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N4O6S/c1-37(2,3)48-35(44)27-43(36(45)49-38(4,5)6)33-16-12-15-31(41-33)32(42-50(46,47)34-17-10-11-24-40-34)25-28-18-20-30(21-19-28)39(22-23-39)26-29-13-8-7-9-14-29/h7-21,24,32,42H,22-23,25-27H2,1-6H3.

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

tert-butyl 2-[[6-[2-[4-(1-benzylcyclopropyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 698.89 g/mol, XLogP of 7.10, 12 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-(1-benzylcyclopropyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 86672237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).