methyl N-[(2S)-1-[(5R)-5-[5-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C42H51F2N9O6Si — CID 58427037

About methyl N-[(2S)-1-[(5R)-5-[5-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(5R)-5-[5-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58427037) has the molecular formula C42H51F2N9O6Si and a molecular weight of 844.01 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(5R)-5-[5-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(5R)-5-[5-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58427037
• Molecular Formula: C42H51F2N9O6Si
• Molecular Weight: 844.01 g/mol
• Exact Mass: 843.37
• IUPAC Name: methyl N-[(2S)-1-[(5R)-5-[5-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[Si](C)(C)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CC(F)(F)CN6C(=O)[C@@H](NC(=O)CO)C(C)C)nc54)c3)nc2)[nH]1)C(C)C
• InChI: InChI=1S/C42H51F2N9O6Si/c1-22(2)34(49-33(55)18-54)39(56)52-20-42(43,44)15-31(52)38-47-29-13-9-24-14-25(8-11-27(24)36(29)50-38)28-12-10-26(16-45-28)30-17-46-37(48-30)32-19-60(6,7)21-53(32)40(57)35(23(3)4)51-41(58)59-5/h8-14,16-17,22-23,31-32,34-35,54H,15,18-21H2,1-7H3,(H,46,48)(H,47,50)(H,49,55)(H,51,58)/t31-,32-,34-,35-/m0/s1
• InChIKey: QJGPWACRGVETOD-IIFAZUGRSA-N
• XLogP: 5.72
• TPSA: 198.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.01
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-[(5R)-5-[5-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(5R)-5-[5-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58427037) is methyl N-[(2S)-1-[(5R)-5-[5-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(5R)-5-[5-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(5R)-5-[5-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[Si](C)(C)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CC(F)(F)CN6C(=O)[C@@H](NC(=O)CO)C(C)C)nc54)c3)nc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(5R)-5-[5-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QJGPWACRGVETOD-IIFAZUGRSA-N. The full InChI is InChI=1S/C42H51F2N9O6Si/c1-22(2)34(49-33(55)18-54)39(56)52-20-42(43,44)15-31(52)38-47-29-13-9-24-14-25(8-11-27(24)36(29)50-38)28-12-10-26(16-45-28)30-17-46-37(48-30)32-19-60(6,7)21-53(32)40(57)35(23(3)4)51-41(58)59-5/h8-14,16-17,22-23,31-32,34-35,54H,15,18-21H2,1-7H3,(H,46,48)(H,47,50)(H,49,55)(H,51,58)/t31-,32-,34-,35-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(5R)-5-[5-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(5R)-5-[5-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 844.01 g/mol, XLogP of 5.72, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(5R)-5-[5-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58427037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).