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

C30H39N5O6S — CID 86668238

IUPACtert-butyl 2-[[6-[2-[4-(methylamino)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCNc1ccc(CC(NS(=O)(=O)c2cccnc2)c2cccc(N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)cc1
InChIInChI=1S/C30H39N5O6S/c1-29(2,3)40-27(36)20-35(28(37)41-30(4,5)6)26-12-8-11-24(33-26)25(18-21-13-15-22(31-7)16-14-21)34-42(38,39)23-10-9-17-32-19-23/h8-17,19,25,31,34H,18,20H2,1-7H3
InChIKeyXDRHGQXXKKTJGB-UHFFFAOYSA-N
MW597.74 g/mol
LogP4.86
Rot. Bonds10

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

tert-butyl 2-[[6-[2-[4-(methylamino)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 86668238) has the molecular formula C30H39N5O6S and a molecular weight of 597.74 g/mol. Its IUPAC name is tert-butyl 2-[[6-[2-[4-(methylamino)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[6-[2-[4-(methylamino)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
PubChem CID86668238
Molecular FormulaC30H39N5O6S
Molecular Weight597.74 g/mol
Exact Mass597.26
IUPAC Nametert-butyl 2-[[6-[2-[4-(methylamino)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCNc1ccc(CC(NS(=O)(=O)c2cccnc2)c2cccc(N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)cc1
InChIInChI=1S/C30H39N5O6S/c1-29(2,3)40-27(36)20-35(28(37)41-30(4,5)6)26-12-8-11-24(33-26)25(18-21-13-15-22(31-7)16-14-21)34-42(38,39)23-10-9-17-32-19-23/h8-17,19,25,31,34H,18,20H2,1-7H3
InChIKeyXDRHGQXXKKTJGB-UHFFFAOYSA-N
XLogP4.86
TPSA139.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.74
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-[2-[4-(methylamino)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-(methylamino)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 86668238) is tert-butyl 2-[[6-[2-[4-(methylamino)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-(methylamino)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-(methylamino)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is CNc1ccc(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-(methylamino)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The InChIKey is XDRHGQXXKKTJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O6S/c1-29(2,3)40-27(36)20-35(28(37)41-30(4,5)6)26-12-8-11-24(33-26)25(18-21-13-15-22(31-7)16-14-21)34-42(38,39)23-10-9-17-32-19-23/h8-17,19,25,31,34H,18,20H2,1-7H3.
What are the key properties of tert-butyl 2-[[6-[2-[4-(methylamino)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
tert-butyl 2-[[6-[2-[4-(methylamino)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 597.74 g/mol, XLogP of 4.86, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[6-[2-[4-(methylamino)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 86668238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).