methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-aza-5-silaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C45H55FN8O6Si — CID 58427184

About methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-aza-5-silaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-aza-5-silaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58427184) has the molecular formula C45H55FN8O6Si and a molecular weight of 851.07 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-aza-5-silaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-aza-5-silaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58427184
• Molecular Formula: C45H55FN8O6Si
• Molecular Weight: 851.07 g/mol
• Exact Mass: 850.40
• IUPAC Name: methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-aza-5-silaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[Si]2(CCCC2)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[C@@H](F)CN6C(=O)[C@@H](NC(=O)CO)C(C)C)nc54)c3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C45H55FN8O6Si/c1-25(2)38(50-37(56)22-55)43(57)53-21-31(46)19-35(53)42-48-33-15-13-30-18-29(12-14-32(30)40(33)51-42)27-8-10-28(11-9-27)34-20-47-41(49-34)36-23-61(16-6-7-17-61)24-54(36)44(58)39(26(3)4)52-45(59)60-5/h8-15,18,20,25-26,31,35-36,38-39,55H,6-7,16-17,19,21-24H2,1-5H3,(H,47,49)(H,48,51)(H,50,56)(H,52,59)/t31-,35+,36+,38+,39+/m1/s1
• InChIKey: DPKMDWHYXVJFEX-MYKVSLIGSA-N
• XLogP: 6.56
• TPSA: 185.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.07
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-aza-5-silaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-aza-5-silaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58427184) is methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-aza-5-silaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-aza-5-silaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-aza-5-silaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[Si]2(CCCC2)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[C@@H](F)CN6C(=O)[C@@H](NC(=O)CO)C(C)C)nc54)c3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-aza-5-silaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is DPKMDWHYXVJFEX-MYKVSLIGSA-N. The full InChI is InChI=1S/C45H55FN8O6Si/c1-25(2)38(50-37(56)22-55)43(57)53-21-31(46)19-35(53)42-48-33-15-13-30-18-29(12-14-32(30)40(33)51-42)27-8-10-28(11-9-27)34-20-47-41(49-34)36-23-61(16-6-7-17-61)24-54(36)44(58)39(26(3)4)52-45(59)60-5/h8-15,18,20,25-26,31,35-36,38-39,55H,6-7,16-17,19,21-24H2,1-5H3,(H,47,49)(H,48,51)(H,50,56)(H,52,59)/t31-,35+,36+,38+,39+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-aza-5-silaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-aza-5-silaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 851.07 g/mol, XLogP of 6.56, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-aza-5-silaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58427184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).