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

C35H48N4O6S — CID 86672245

IUPACtert-butyl 2-[[6-[2-[4-(3-methylpentan-3-yl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCCC(C)(CC)c1ccc(CC(NS(=O)(=O)c2cccnc2)c2cccc(N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)cc1
InChIInChI=1S/C35H48N4O6S/c1-10-35(9,11-2)26-19-17-25(18-20-26)22-29(38-46(42,43)27-14-13-21-36-23-27)28-15-12-16-30(37-28)39(32(41)45-34(6,7)8)24-31(40)44-33(3,4)5/h12-21,23,29,38H,10-11,22,24H2,1-9H3
InChIKeyVIRHCVFQFNTFEC-UHFFFAOYSA-N
MW652.86 g/mol
LogP6.90
Rot. Bonds12

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

tert-butyl 2-[[6-[2-[4-(3-methylpentan-3-yl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 86672245) has the molecular formula C35H48N4O6S and a molecular weight of 652.86 g/mol. Its IUPAC name is tert-butyl 2-[[6-[2-[4-(3-methylpentan-3-yl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[6-[2-[4-(3-methylpentan-3-yl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
PubChem CID86672245
Molecular FormulaC35H48N4O6S
Molecular Weight652.86 g/mol
Exact Mass652.33
IUPAC Nametert-butyl 2-[[6-[2-[4-(3-methylpentan-3-yl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCCC(C)(CC)c1ccc(CC(NS(=O)(=O)c2cccnc2)c2cccc(N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)cc1
InChIInChI=1S/C35H48N4O6S/c1-10-35(9,11-2)26-19-17-25(18-20-26)22-29(38-46(42,43)27-14-13-21-36-23-27)28-15-12-16-30(37-28)39(32(41)45-34(6,7)8)24-31(40)44-33(3,4)5/h12-21,23,29,38H,10-11,22,24H2,1-9H3
InChIKeyVIRHCVFQFNTFEC-UHFFFAOYSA-N
XLogP6.90
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.86
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-[2-[4-(3-methylpentan-3-yl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[6-[2-[4-(3-methylpentan-3-yl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 86672245) is tert-butyl 2-[[6-[2-[4-(3-methylpentan-3-yl)phenyl]-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-(3-methylpentan-3-yl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[6-[2-[4-(3-methylpentan-3-yl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is CCC(C)(CC)c1ccc(CC(NS(=O)(=O)c2cccnc2)c2cccc(N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)cc1.
What is the InChIKey of tert-butyl 2-[[6-[2-[4-(3-methylpentan-3-yl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The InChIKey is VIRHCVFQFNTFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O6S/c1-10-35(9,11-2)26-19-17-25(18-20-26)22-29(38-46(42,43)27-14-13-21-36-23-27)28-15-12-16-30(37-28)39(32(41)45-34(6,7)8)24-31(40)44-33(3,4)5/h12-21,23,29,38H,10-11,22,24H2,1-9H3.
What are the key properties of tert-butyl 2-[[6-[2-[4-(3-methylpentan-3-yl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
tert-butyl 2-[[6-[2-[4-(3-methylpentan-3-yl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 652.86 g/mol, XLogP of 6.90, 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-(3-methylpentan-3-yl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 86672245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).