tert-butyl (1R,2S)-2-[3-[[6-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-5-methoxy-2-methylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate

C43H57N7O8Si — CID 170520798

About tert-butyl (1R,2S)-2-[3-[[6-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-5-methoxy-2-methylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate

tert-butyl (1R,2S)-2-[3-[[6-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-5-methoxy-2-methylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate (PubChem CID 170520798) has the molecular formula C43H57N7O8Si and a molecular weight of 828.06 g/mol. Its IUPAC name is tert-butyl (1R,2S)-2-[3-[[6-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-5-methoxy-2-methylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,2S)-2-[3-[[6-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-5-methoxy-2-methylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
• PubChem CID: 170520798
• Molecular Formula: C43H57N7O8Si
• Molecular Weight: 828.06 g/mol
• Exact Mass: 827.40
• IUPAC Name: tert-butyl (1R,2S)-2-[3-[[6-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-5-methoxy-2-methylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
• SMILES: COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4nc(C)nc(N5CC(O[Si](C)(C)C(C)(C)C)C5)c4OC)nn(C(=O)OC(C)(C)C)c3c1)C(=O)N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C43H57N7O8Si/c1-24-44-35(33(55-12)36(45-24)48-22-27(23-48)58-59(13,14)42(8,9)10)46-34-28-17-15-25(19-32(28)50(47-34)39(53)57-41(5,6)7)30-21-43(30)29-20-26(54-11)16-18-31(29)49(37(43)51)38(52)56-40(2,3)4/h15-20,27,30H,21-23H2,1-14H3,(H,44,45,46,47)/t30-,43-/m0/s1
• InChIKey: RDWMJNPFSXBRCF-IPKWWJLYSA-N
• XLogP: 8.60
• TPSA: 159.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.06
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S)-2-[3-[[6-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-5-methoxy-2-methylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate?

The IUPAC name of tert-butyl (1R,2S)-2-[3-[[6-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-5-methoxy-2-methylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate (CID 170520798) is tert-butyl (1R,2S)-2-[3-[[6-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-5-methoxy-2-methylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate.

What is the SMILES notation for tert-butyl (1R,2S)-2-[3-[[6-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-5-methoxy-2-methylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate?

The canonical SMILES for tert-butyl (1R,2S)-2-[3-[[6-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-5-methoxy-2-methylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate is COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4nc(C)nc(N5CC(O[Si](C)(C)C(C)(C)C)C5)c4OC)nn(C(=O)OC(C)(C)C)c3c1)C(=O)N2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (1R,2S)-2-[3-[[6-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-5-methoxy-2-methylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate?

The InChIKey is RDWMJNPFSXBRCF-IPKWWJLYSA-N. The full InChI is InChI=1S/C43H57N7O8Si/c1-24-44-35(33(55-12)36(45-24)48-22-27(23-48)58-59(13,14)42(8,9)10)46-34-28-17-15-25(19-32(28)50(47-34)39(53)57-41(5,6)7)30-21-43(30)29-20-26(54-11)16-18-31(29)49(37(43)51)38(52)56-40(2,3)4/h15-20,27,30H,21-23H2,1-14H3,(H,44,45,46,47)/t30-,43-/m0/s1.

What are the key properties of tert-butyl (1R,2S)-2-[3-[[6-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-5-methoxy-2-methylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate?

tert-butyl (1R,2S)-2-[3-[[6-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-5-methoxy-2-methylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate has a molecular weight of 828.06 g/mol, XLogP of 8.60, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,2S)-2-[3-[[6-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-5-methoxy-2-methylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate is sourced from PubChem (CID 170520798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).