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

C35H40N4O6S — CID 86716526

IUPACtert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)OC(C)(C)C)c1cccc(C(Cc2ccc(-c3ccccc3)cc2)NS(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C35H40N4O6S/c1-34(2,3)44-32(40)24-39(33(41)45-35(4,5)6)31-16-10-15-29(37-31)30(38-46(42,43)28-14-11-21-36-23-28)22-25-17-19-27(20-18-25)26-12-8-7-9-13-26/h7-21,23,30,38H,22,24H2,1-6H3
InChIKeyQGOKQNUIESWGJN-UHFFFAOYSA-N
MW644.79 g/mol
LogP6.49
Rot. Bonds10

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

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetate (PubChem CID 86716526) has the molecular formula C35H40N4O6S and a molecular weight of 644.79 g/mol. Its IUPAC name is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetate
PubChem CID86716526
Molecular FormulaC35H40N4O6S
Molecular Weight644.79 g/mol
Exact Mass644.27
IUPAC Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)OC(C)(C)C)c1cccc(C(Cc2ccc(-c3ccccc3)cc2)NS(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C35H40N4O6S/c1-34(2,3)44-32(40)24-39(33(41)45-35(4,5)6)31-16-10-15-29(37-31)30(38-46(42,43)28-14-11-21-36-23-28)22-25-17-19-27(20-18-25)26-12-8-7-9-13-26/h7-21,23,30,38H,22,24H2,1-6H3
InChIKeyQGOKQNUIESWGJN-UHFFFAOYSA-N
XLogP6.49
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.79
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetate?
The IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetate (CID 86716526) is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetate is CC(C)(C)OC(=O)CN(C(=O)OC(C)(C)C)c1cccc(C(Cc2ccc(-c3ccccc3)cc2)NS(=O)(=O)c2cccnc2)n1.
What is the InChIKey of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetate?
The InChIKey is QGOKQNUIESWGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O6S/c1-34(2,3)44-32(40)24-39(33(41)45-35(4,5)6)31-16-10-15-29(37-31)30(38-46(42,43)28-14-11-21-36-23-28)22-25-17-19-27(20-18-25)26-12-8-7-9-13-26/h7-21,23,30,38H,22,24H2,1-6H3.
What are the key properties of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetate?
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetate has a molecular weight of 644.79 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetate is sourced from PubChem (CID 86716526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).