methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[(2S)-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

C45H56N8O6Si — CID 58427207

About methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[(2S)-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)-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 58427207) has the molecular formula C45H56N8O6Si and a molecular weight of 833.08 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[(2S)-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)-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: 58427207
• Molecular Formula: C45H56N8O6Si
• Molecular Weight: 833.08 g/mol
• Exact Mass: 832.41
• IUPAC Name: methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[(2S)-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]6CCCN6C(=O)[C@@H](NC(=O)CO)C(C)C)nc54)c3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C45H56N8O6Si/c1-26(2)38(49-37(55)23-54)43(56)52-18-8-9-35(52)42-47-33-17-15-31-21-30(14-16-32(31)40(33)50-42)28-10-12-29(13-11-28)34-22-46-41(48-34)36-24-60(19-6-7-20-60)25-53(36)44(57)39(27(3)4)51-45(58)59-5/h10-17,21-22,26-27,35-36,38-39,54H,6-9,18-20,23-25H2,1-5H3,(H,46,48)(H,47,50)(H,49,55)(H,51,58)/t35-,36-,38-,39-/m0/s1
• InChIKey: PTQAIHGFAHEJMC-MJYVRLNOSA-N
• XLogP: 6.62
• TPSA: 185.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.08
LogP ≤ 5	6.62
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)-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)-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 58427207) is methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[(2S)-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)-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)-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]6CCCN6C(=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)-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 PTQAIHGFAHEJMC-MJYVRLNOSA-N. The full InChI is InChI=1S/C45H56N8O6Si/c1-26(2)38(49-37(55)23-54)43(56)52-18-8-9-35(52)42-47-33-17-15-31-21-30(14-16-32(31)40(33)50-42)28-10-12-29(13-11-28)34-22-46-41(48-34)36-24-60(19-6-7-20-60)25-53(36)44(57)39(27(3)4)51-45(58)59-5/h10-17,21-22,26-27,35-36,38-39,54H,6-9,18-20,23-25H2,1-5H3,(H,46,48)(H,47,50)(H,49,55)(H,51,58)/t35-,36-,38-,39-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[(2S)-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)-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 833.08 g/mol, XLogP of 6.62, 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)-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 58427207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).