tert-butyl (2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxylate

C47H47F2N7O5S — CID 66837419

About tert-butyl (2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 66837419) has the molecular formula C47H47F2N7O5S and a molecular weight of 860.00 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxylate
• PubChem CID: 66837419
• Molecular Formula: C47H47F2N7O5S
• Molecular Weight: 860.00 g/mol
• Exact Mass: 859.33
• IUPAC Name: tert-butyl (2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc3c(c2)OC(c2cc4ccccc4s2)n2c-3cc3cc(-c4cnc([C@@H]5C[C@@H](F)CN5C(=O)OC(C)(C)C)[nH]4)ccc32)[nH]1
• InChI: InChI=1S/C47H47F2N7O5S/c1-46(2,3)60-44(57)54-23-29(48)19-36(54)41-50-21-32(52-41)25-12-14-34-28(15-25)16-35-31-13-11-26(17-38(31)59-43(56(34)35)40-18-27-9-7-8-10-39(27)62-40)33-22-51-42(53-33)37-20-30(49)24-55(37)45(58)61-47(4,5)6/h7-18,21-22,29-30,36-37,43H,19-20,23-24H2,1-6H3,(H,50,52)(H,51,53)/t29-,30-,36+,37+,43?/m1/s1
• InChIKey: XTXGFZJUTBFYGA-LCIIIVHISA-N
• XLogP: 11.28
• TPSA: 130.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.00
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxylate (CID 66837419) is tert-butyl (2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc3c(c2)OC(c2cc4ccccc4s2)n2c-3cc3cc(-c4cnc([C@@H]5C[C@@H](F)CN5C(=O)OC(C)(C)C)[nH]4)ccc32)[nH]1.

What is the InChIKey of tert-butyl (2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxylate?

The InChIKey is XTXGFZJUTBFYGA-LCIIIVHISA-N. The full InChI is InChI=1S/C47H47F2N7O5S/c1-46(2,3)60-44(57)54-23-29(48)19-36(54)41-50-21-32(52-41)25-12-14-34-28(15-25)16-35-31-13-11-26(17-38(31)59-43(56(34)35)40-18-27-9-7-8-10-39(27)62-40)33-22-51-42(53-33)37-20-30(49)24-55(37)45(58)61-47(4,5)6/h7-18,21-22,29-30,36-37,43H,19-20,23-24H2,1-6H3,(H,50,52)(H,51,53)/t29-,30-,36+,37+,43?/m1/s1.

What are the key properties of tert-butyl (2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxylate?

tert-butyl (2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 860.00 g/mol, XLogP of 11.28, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 66837419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).