tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[7-fluoro-2-[[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylate

C40H56FN7O8Si — CID 167514537

About tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[7-fluoro-2-[[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[7-fluoro-2-[[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylate (PubChem CID 167514537) has the molecular formula C40H56FN7O8Si and a molecular weight of 810.01 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[7-fluoro-2-[[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[7-fluoro-2-[[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylate
• PubChem CID: 167514537
• Molecular Formula: C40H56FN7O8Si
• Molecular Weight: 810.01 g/mol
• Exact Mass: 809.39
• IUPAC Name: tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[7-fluoro-2-[[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]1(C)C(=O)Nc1cc(F)c2c(c1)CC(CN1CCC3(CC1)CN(c1cnc4c(n1)NC(=O)CO4)C(=O)O3)C2
• InChI: InChI=1S/C40H56FN7O8Si/c1-37(2,3)54-36(52)48-21-27(56-57(8,9)38(4,5)6)18-39(48,7)34(50)43-26-16-25-14-24(15-28(25)29(41)17-26)20-46-12-10-40(11-13-46)23-47(35(51)55-40)30-19-42-33-32(44-30)45-31(49)22-53-33/h16-17,19,24,27H,10-15,18,20-23H2,1-9H3,(H,43,50)(H,44,45,49)/t24?,27-,39+/m1/s1
• InChIKey: KHPWFNMVVVUJBA-ZXTJZBQXSA-N
• XLogP: 5.88
• TPSA: 164.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.01
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[7-fluoro-2-[[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[7-fluoro-2-[[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylate (CID 167514537) is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[7-fluoro-2-[[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[7-fluoro-2-[[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[7-fluoro-2-[[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]1(C)C(=O)Nc1cc(F)c2c(c1)CC(CN1CCC3(CC1)CN(c1cnc4c(n1)NC(=O)CO4)C(=O)O3)C2.

What is the InChIKey of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[7-fluoro-2-[[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylate?

The InChIKey is KHPWFNMVVVUJBA-ZXTJZBQXSA-N. The full InChI is InChI=1S/C40H56FN7O8Si/c1-37(2,3)54-36(52)48-21-27(56-57(8,9)38(4,5)6)18-39(48,7)34(50)43-26-16-25-14-24(15-28(25)29(41)17-26)20-46-12-10-40(11-13-46)23-47(35(51)55-40)30-19-42-33-32(44-30)45-31(49)22-53-33/h16-17,19,24,27H,10-15,18,20-23H2,1-9H3,(H,43,50)(H,44,45,49)/t24?,27-,39+/m1/s1.

What are the key properties of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[7-fluoro-2-[[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylate?

tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[7-fluoro-2-[[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 810.01 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[7-fluoro-2-[[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 167514537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).