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

C28H34FN3O4S — CID 59021732

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

tert-butyl 6-fluoro-4-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]benzimidazole-1-carboxylate (PubChem CID 59021732) has the molecular formula C28H34FN3O4S and a molecular weight of 527.66 g/mol. Its IUPAC name is tert-butyl 6-fluoro-4-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]benzimidazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-fluoro-4-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]benzimidazole-1-carboxylate
• PubChem CID: 59021732
• Molecular Formula: C28H34FN3O4S
• Molecular Weight: 527.66 g/mol
• Exact Mass: 527.23
• IUPAC Name: tert-butyl 6-fluoro-4-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]benzimidazole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)NC[C@@H]1CCCc2cc(Sc3cc(F)cc4c3ncn4C(=O)OC(C)(C)C)ccc21
• InChI: 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)/t18-/m0/s1
• InChIKey: OTWKHWUZVMOUAF-SFHVURJKSA-N
• XLogP: 7.05
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.66
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-4-[[(5R)-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-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]benzimidazole-1-carboxylate (CID 59021732) is tert-butyl 6-fluoro-4-[[(5R)-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-[[(5R)-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-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]benzimidazole-1-carboxylate is CC(C)(C)OC(=O)NC[C@@H]1CCCc2cc(Sc3cc(F)cc4c3ncn4C(=O)OC(C)(C)C)ccc21.

What is the InChIKey of tert-butyl 6-fluoro-4-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]benzimidazole-1-carboxylate?

The InChIKey is OTWKHWUZVMOUAF-SFHVURJKSA-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)/t18-/m0/s1.

What are the key properties of tert-butyl 6-fluoro-4-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]benzimidazole-1-carboxylate?

tert-butyl 6-fluoro-4-[[(5R)-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-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]benzimidazole-1-carboxylate is sourced from PubChem (CID 59021732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).