methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

C44H56N8O6Si — CID 127026213

About methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 127026213) has the molecular formula C44H56N8O6Si and a molecular weight of 821.07 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 127026213
• Molecular Formula: C44H56N8O6Si
• Molecular Weight: 821.07 g/mol
• Exact Mass: 820.41
• IUPAC Name: methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCC(C)[C@H](NC(=O)OC)C(=O)N1C[Si](C)(C)C[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)ccc32)[nH]1
• InChI: InChI=1S/C44H56N8O6Si/c1-9-26(4)37(50-44(56)58-6)42(54)52-24-59(7,8)23-35(52)40-46-32-19-17-30-21-29(16-18-31(30)38(32)48-40)27-12-14-28(15-13-27)33-22-45-39(47-33)34-11-10-20-51(34)41(53)36(25(2)3)49-43(55)57-5/h12-19,21-22,25-26,34-37H,9-11,20,23-24H2,1-8H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t26?,34-,35-,36-,37-/m0/s1
• InChIKey: HFAJQSAIXPXJMA-HJFKZRKLSA-N
• XLogP: 7.72
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.07
LogP ≤ 5	7.72
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-[(5R)-5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 127026213) is methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)[C@H](NC(=O)OC)C(=O)N1C[Si](C)(C)C[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)ccc32)[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is HFAJQSAIXPXJMA-HJFKZRKLSA-N. The full InChI is InChI=1S/C44H56N8O6Si/c1-9-26(4)37(50-44(56)58-6)42(54)52-24-59(7,8)23-35(52)40-46-32-19-17-30-21-29(16-18-31(30)38(32)48-40)27-12-14-28(15-13-27)33-22-45-39(47-33)34-11-10-20-51(34)41(53)36(25(2)3)49-43(55)57-5/h12-19,21-22,25-26,34-37H,9-11,20,23-24H2,1-8H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t26?,34-,35-,36-,37-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 821.07 g/mol, XLogP of 7.72, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 127026213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).