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

IUPACtert-butyl 2-[[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)c1cccc(C(Cc2ccc(C(C)(C)C)cc2)NS(=O)(=O)c2cccnc2)n1
InChIInChI=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
InChIKeyPROLFLQOOGEQRC-UHFFFAOYSA-N
MW624.80 g/mol
LogP6.12
Rot. Bonds9

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 Nametert-butyl 2-[[6-[2-(4-tert-butylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
PubChem CID86672252
Molecular FormulaC33H44N4O6S
Molecular Weight624.80 g/mol
Exact Mass624.30
IUPAC Nametert-butyl 2-[[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)c1cccc(C(Cc2ccc(C(C)(C)C)cc2)NS(=O)(=O)c2cccnc2)n1
InChIInChI=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
InChIKeyPROLFLQOOGEQRC-UHFFFAOYSA-N
XLogP6.12
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.80
LogP ≤ 56.12
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-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).