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

C32H38N6O6S — CID 90990994

IUPACtert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)OC(C)(C)C)c1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C32H38N6O6S/c1-31(2,3)43-29(39)23-37(30(40)44-32(4,5)6)28-12-7-10-25(35-28)22-36(45(41,42)27-11-8-17-33-20-27)21-24-13-15-26(16-14-24)38-19-9-18-34-38/h7-20H,21-23H2,1-6H3
InChIKeyWTOKBYFIXDFYCC-UHFFFAOYSA-N
MW634.76 g/mol
LogP5.14
Rot. Bonds10

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

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate (PubChem CID 90990994) has the molecular formula C32H38N6O6S and a molecular weight of 634.76 g/mol. Its IUPAC name is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate
PubChem CID90990994
Molecular FormulaC32H38N6O6S
Molecular Weight634.76 g/mol
Exact Mass634.26
IUPAC Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)OC(C)(C)C)c1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C32H38N6O6S/c1-31(2,3)43-29(39)23-37(30(40)44-32(4,5)6)28-12-7-10-25(35-28)22-36(45(41,42)27-11-8-17-33-20-27)21-24-13-15-26(16-14-24)38-19-9-18-34-38/h7-20H,21-23H2,1-6H3
InChIKeyWTOKBYFIXDFYCC-UHFFFAOYSA-N
XLogP5.14
TPSA136.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate?
The IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate (CID 90990994) is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate is CC(C)(C)OC(=O)CN(C(=O)OC(C)(C)C)c1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1.
What is the InChIKey of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate?
The InChIKey is WTOKBYFIXDFYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O6S/c1-31(2,3)43-29(39)23-37(30(40)44-32(4,5)6)28-12-7-10-25(35-28)22-36(45(41,42)27-11-8-17-33-20-27)21-24-13-15-26(16-14-24)38-19-9-18-34-38/h7-20H,21-23H2,1-6H3.
What are the key properties of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate?
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate has a molecular weight of 634.76 g/mol, XLogP of 5.14, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate is sourced from PubChem (CID 90990994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).