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

C45H56N8O6Si — CID 90146891

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

methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-aza-5-silaspiro[4.4]nonan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90146891) has the molecular formula C45H56N8O6Si and a molecular weight of 833.08 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-aza-5-silaspiro[4.4]nonan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-aza-5-silaspiro[4.4]nonan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 90146891
• Molecular Formula: C45H56N8O6Si
• Molecular Weight: 833.08 g/mol
• Exact Mass: 832.41
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-aza-5-silaspiro[4.4]nonan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-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)OC)C(C)C)nc54)c3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C45H56N8O6Si/c1-26(2)37(50-44(56)58-5)42(54)52-19-9-10-35(52)41-47-33-18-16-31-22-30(15-17-32(31)39(33)49-41)28-11-13-29(14-12-28)34-23-46-40(48-34)36-24-60(20-7-8-21-60)25-53(36)43(55)38(27(3)4)51-45(57)59-6/h11-18,22-23,26-27,35-38H,7-10,19-21,24-25H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t35-,36-,37-,38-/m0/s1
• InChIKey: GGZIBQYHDITKCU-ZQWQDMLBSA-N
• XLogP: 7.86
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.08
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	4
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-[(2S)-2-[7-[4-[2-[(3R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-aza-5-silaspiro[4.4]nonan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-aza-5-silaspiro[4.4]nonan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90146891) is methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-aza-5-silaspiro[4.4]nonan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-aza-5-silaspiro[4.4]nonan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-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)OC)C(C)C)nc54)c3)cc2)[nH]1)C(C)C.

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

The InChIKey is GGZIBQYHDITKCU-ZQWQDMLBSA-N. The full InChI is InChI=1S/C45H56N8O6Si/c1-26(2)37(50-44(56)58-5)42(54)52-19-9-10-35(52)41-47-33-18-16-31-22-30(15-17-32(31)39(33)49-41)28-11-13-29(14-12-28)34-23-46-40(48-34)36-24-60(20-7-8-21-60)25-53(36)43(55)38(27(3)4)51-45(57)59-6/h11-18,22-23,26-27,35-38H,7-10,19-21,24-25H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t35-,36-,37-,38-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-aza-5-silaspiro[4.4]nonan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 833.08 g/mol, XLogP of 7.86, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-aza-5-silaspiro[4.4]nonan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90146891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).