tert-butyl 2-[[5-bromo-6-[2-(4-tert-butylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C33H43BrN4O6S — CID 140597401

IUPACtert-butyl 2-[[5-bromo-6-[2-(4-tert-butylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)OC(C)(C)C)c1ccc(Br)c(C(Cc2ccc(C(C)(C)C)cc2)NS(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C33H43BrN4O6S/c1-31(2,3)23-14-12-22(13-15-23)19-26(37-45(41,42)24-11-10-18-35-20-24)29-25(34)16-17-27(36-29)38(30(40)44-33(7,8)9)21-28(39)43-32(4,5)6/h10-18,20,26,37H,19,21H2,1-9H3
InChIKeyZNPZJRFXXYLWJR-UHFFFAOYSA-N
MW703.70 g/mol
LogP6.88
Rot. Bonds9

About tert-butyl 2-[[5-bromo-6-[2-(4-tert-butylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

tert-butyl 2-[[5-bromo-6-[2-(4-tert-butylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 140597401) has the molecular formula C33H43BrN4O6S and a molecular weight of 703.70 g/mol. Its IUPAC name is tert-butyl 2-[[5-bromo-6-[2-(4-tert-butylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[5-bromo-6-[2-(4-tert-butylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
PubChem CID140597401
Molecular FormulaC33H43BrN4O6S
Molecular Weight703.70 g/mol
Exact Mass702.21
IUPAC Nametert-butyl 2-[[5-bromo-6-[2-(4-tert-butylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)OC(C)(C)C)c1ccc(Br)c(C(Cc2ccc(C(C)(C)C)cc2)NS(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C33H43BrN4O6S/c1-31(2,3)23-14-12-22(13-15-23)19-26(37-45(41,42)24-11-10-18-35-20-24)29-25(34)16-17-27(36-29)38(30(40)44-33(7,8)9)21-28(39)43-32(4,5)6/h10-18,20,26,37H,19,21H2,1-9H3
InChIKeyZNPZJRFXXYLWJR-UHFFFAOYSA-N
XLogP6.88
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.70
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-bromo-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-[[5-bromo-6-[2-(4-tert-butylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 140597401) is tert-butyl 2-[[5-bromo-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-[[5-bromo-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-[[5-bromo-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)c1ccc(Br)c(C(Cc2ccc(C(C)(C)C)cc2)NS(=O)(=O)c2cccnc2)n1.
What is the InChIKey of tert-butyl 2-[[5-bromo-6-[2-(4-tert-butylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The InChIKey is ZNPZJRFXXYLWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43BrN4O6S/c1-31(2,3)23-14-12-22(13-15-23)19-26(37-45(41,42)24-11-10-18-35-20-24)29-25(34)16-17-27(36-29)38(30(40)44-33(7,8)9)21-28(39)43-32(4,5)6/h10-18,20,26,37H,19,21H2,1-9H3.
What are the key properties of tert-butyl 2-[[5-bromo-6-[2-(4-tert-butylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
tert-butyl 2-[[5-bromo-6-[2-(4-tert-butylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 703.70 g/mol, XLogP of 6.88, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-bromo-6-[2-(4-tert-butylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 140597401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).