tert-butyl N-[6-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-1,1-dipyridin-3-ylethyl]-2-pyridinyl]carbamate

C32H36N6O4 — CID 68798939

IUPACtert-butyl N-[6-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-1,1-dipyridin-3-ylethyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(CC(c2cccnc2)(c2cccnc2)c2cccc(NC(=O)OC(C)(C)C)n2)n1
InChIInChI=1S/C32H36N6O4/c1-30(2,3)41-28(39)37-26-15-7-13-24(35-26)19-32(22-11-9-17-33-20-22,23-12-10-18-34-21-23)25-14-8-16-27(36-25)38-29(40)42-31(4,5)6/h7-18,20-21H,19H2,1-6H3,(H,35,37,39)(H,36,38,40)
InChIKeyLYBXLXCCHNNLLF-UHFFFAOYSA-N
MW568.68 g/mol
LogP6.54
Rot. Bonds7

About tert-butyl N-[6-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-1,1-dipyridin-3-ylethyl]-2-pyridinyl]carbamate

tert-butyl N-[6-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-1,1-dipyridin-3-ylethyl]-2-pyridinyl]carbamate (PubChem CID 68798939) has the molecular formula C32H36N6O4 and a molecular weight of 568.68 g/mol. Its IUPAC name is tert-butyl N-[6-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-1,1-dipyridin-3-ylethyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-1,1-dipyridin-3-ylethyl]-2-pyridinyl]carbamate
PubChem CID68798939
Molecular FormulaC32H36N6O4
Molecular Weight568.68 g/mol
Exact Mass568.28
IUPAC Nametert-butyl N-[6-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-1,1-dipyridin-3-ylethyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(CC(c2cccnc2)(c2cccnc2)c2cccc(NC(=O)OC(C)(C)C)n2)n1
InChIInChI=1S/C32H36N6O4/c1-30(2,3)41-28(39)37-26-15-7-13-24(35-26)19-32(22-11-9-17-33-20-22,23-12-10-18-34-21-23)25-14-8-16-27(36-25)38-29(40)42-31(4,5)6/h7-18,20-21H,19H2,1-6H3,(H,35,37,39)(H,36,38,40)
InChIKeyLYBXLXCCHNNLLF-UHFFFAOYSA-N
XLogP6.54
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-1,1-dipyridin-3-ylethyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-1,1-dipyridin-3-ylethyl]-2-pyridinyl]carbamate (CID 68798939) is tert-butyl N-[6-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-1,1-dipyridin-3-ylethyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-1,1-dipyridin-3-ylethyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-1,1-dipyridin-3-ylethyl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(CC(c2cccnc2)(c2cccnc2)c2cccc(NC(=O)OC(C)(C)C)n2)n1.
What is the InChIKey of tert-butyl N-[6-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-1,1-dipyridin-3-ylethyl]-2-pyridinyl]carbamate?
The InChIKey is LYBXLXCCHNNLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O4/c1-30(2,3)41-28(39)37-26-15-7-13-24(35-26)19-32(22-11-9-17-33-20-22,23-12-10-18-34-21-23)25-14-8-16-27(36-25)38-29(40)42-31(4,5)6/h7-18,20-21H,19H2,1-6H3,(H,35,37,39)(H,36,38,40).
What are the key properties of tert-butyl N-[6-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-1,1-dipyridin-3-ylethyl]-2-pyridinyl]carbamate?
tert-butyl N-[6-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-1,1-dipyridin-3-ylethyl]-2-pyridinyl]carbamate has a molecular weight of 568.68 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-1,1-dipyridin-3-ylethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 68798939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).