tert-butyl (2R,5S)-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-isocyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C41H47F5N8O5S — CID 176872239

About tert-butyl (2R,5S)-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-isocyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-isocyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 176872239) has the molecular formula C41H47F5N8O5S and a molecular weight of 858.93 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-isocyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-isocyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 176872239
• Molecular Formula: C41H47F5N8O5S
• Molecular Weight: 858.93 g/mol
• Exact Mass: 858.33
• IUPAC Name: tert-butyl (2R,5S)-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-isocyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• SMILES: [C-]#[N+]c1c(NC(=O)OC(C)(C)C)sc2c(F)ccc(-c3cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]5C)c4nc3C(F)(F)F)c12
• InChI: InChI=1S/C41H47F5N8O5S/c1-21-18-54(37(56)59-39(6,7)8)22(2)17-53(21)33-29-27(48-35(50-33)57-20-40-13-10-14-52(40)19-23(42)16-40)15-25(32(49-29)41(44,45)46)24-11-12-26(43)31-28(24)30(47-9)34(60-31)51-36(55)58-38(3,4)5/h11-12,15,21-23H,10,13-14,16-20H2,1-8H3,(H,51,55)/t21-,22+,23+,40-/m0/s1
• InChIKey: DKLLBOAZACSAGW-DRTNBALSSA-N
• XLogP: 9.75
• TPSA: 126.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.93
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-isocyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5S)-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-isocyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 176872239) is tert-butyl (2R,5S)-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-isocyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,5S)-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-isocyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5S)-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-isocyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is [C-]#[N+]c1c(NC(=O)OC(C)(C)C)sc2c(F)ccc(-c3cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]5C)c4nc3C(F)(F)F)c12.

What is the InChIKey of tert-butyl (2R,5S)-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-isocyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The InChIKey is DKLLBOAZACSAGW-DRTNBALSSA-N. The full InChI is InChI=1S/C41H47F5N8O5S/c1-21-18-54(37(56)59-39(6,7)8)22(2)17-53(21)33-29-27(48-35(50-33)57-20-40-13-10-14-52(40)19-23(42)16-40)15-25(32(49-29)41(44,45)46)24-11-12-26(43)31-28(24)30(47-9)34(60-31)51-36(55)58-38(3,4)5/h11-12,15,21-23H,10,13-14,16-20H2,1-8H3,(H,51,55)/t21-,22+,23+,40-/m0/s1.

What are the key properties of tert-butyl (2R,5S)-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-isocyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

tert-butyl (2R,5S)-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-isocyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 858.93 g/mol, XLogP of 9.75, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-isocyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 176872239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).