tert-butyl 6-fluoro-4-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]benzimidazole-1-carboxylate

C28H34FN3O4S — CID 66651283

IUPACtert-butyl 6-fluoro-4-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]benzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)NCC1CCCc2cc(Sc3cc(F)cc4c3ncn4C(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C28H34FN3O4S/c1-27(2,3)35-25(33)30-15-18-9-7-8-17-12-20(10-11-21(17)18)37-23-14-19(29)13-22-24(23)31-16-32(22)26(34)36-28(4,5)6/h10-14,16,18H,7-9,15H2,1-6H3,(H,30,33)
InChIKeyOTWKHWUZVMOUAF-UHFFFAOYSA-N
MW527.66 g/mol
LogP7.05
Rot. Bonds4

About tert-butyl 6-fluoro-4-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]benzimidazole-1-carboxylate

tert-butyl 6-fluoro-4-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]benzimidazole-1-carboxylate (PubChem CID 66651283) has the molecular formula C28H34FN3O4S and a molecular weight of 527.66 g/mol. Its IUPAC name is tert-butyl 6-fluoro-4-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-fluoro-4-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]benzimidazole-1-carboxylate
PubChem CID66651283
Molecular FormulaC28H34FN3O4S
Molecular Weight527.66 g/mol
Exact Mass527.23
IUPAC Nametert-butyl 6-fluoro-4-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]benzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)NCC1CCCc2cc(Sc3cc(F)cc4c3ncn4C(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C28H34FN3O4S/c1-27(2,3)35-25(33)30-15-18-9-7-8-17-12-20(10-11-21(17)18)37-23-14-19(29)13-22-24(23)31-16-32(22)26(34)36-28(4,5)6/h10-14,16,18H,7-9,15H2,1-6H3,(H,30,33)
InChIKeyOTWKHWUZVMOUAF-UHFFFAOYSA-N
XLogP7.05
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.66
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-4-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 6-fluoro-4-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]benzimidazole-1-carboxylate (CID 66651283) is tert-butyl 6-fluoro-4-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-fluoro-4-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 6-fluoro-4-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]benzimidazole-1-carboxylate is CC(C)(C)OC(=O)NCC1CCCc2cc(Sc3cc(F)cc4c3ncn4C(=O)OC(C)(C)C)ccc21.
What is the InChIKey of tert-butyl 6-fluoro-4-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]benzimidazole-1-carboxylate?
The InChIKey is OTWKHWUZVMOUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O4S/c1-27(2,3)35-25(33)30-15-18-9-7-8-17-12-20(10-11-21(17)18)37-23-14-19(29)13-22-24(23)31-16-32(22)26(34)36-28(4,5)6/h10-14,16,18H,7-9,15H2,1-6H3,(H,30,33).
What are the key properties of tert-butyl 6-fluoro-4-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]benzimidazole-1-carboxylate?
tert-butyl 6-fluoro-4-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]benzimidazole-1-carboxylate has a molecular weight of 527.66 g/mol, XLogP of 7.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-fluoro-4-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]benzimidazole-1-carboxylate is sourced from PubChem (CID 66651283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).