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

C88H112N16O12Si2 — CID 162086741

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

methyl N-[1-[2-[5-[4-[2-[(2R)-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-4,4-dimethyl-1,4-azasilinan-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[5-[4-[2-[(2S)-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-4,4-dimethyl-1,4-azasilinan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 162086741) has the molecular formula C88H112N16O12Si2 and a molecular weight of 1642.14 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[4-[2-[(2R)-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-4,4-dimethyl-1,4-azasilinan-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[5-[4-[2-[(2S)-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-4,4-dimethyl-1,4-azasilinan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[4-[2-[(2R)-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-4,4-dimethyl-1,4-azasilinan-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[5-[4-[2-[(2S)-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-4,4-dimethyl-1,4-azasilinan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 162086741
• Molecular Formula: C88H112N16O12Si2
• Molecular Weight: 1642.14 g/mol
• Exact Mass: 1640.82
• IUPAC Name: methyl N-[1-[2-[5-[4-[2-[(2R)-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-4,4-dimethyl-1,4-azasilinan-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[5-[4-[2-[(2S)-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-4,4-dimethyl-1,4-azasilinan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[Si](C)(C)CCN6C(=O)C(NC(=O)CO)C(C)C)nc54)c3)cc2)[nH]1)C(C)C.COC(=O)NC(C(=O)N1CC[Si](C)(C)CC1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)C(NC(=O)CO)C(C)C)nc54)c3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/2C44H56N8O6Si/c1-25(2)37(48-36(54)23-53)42(55)51-18-8-9-34(51)41-46-32-17-15-30-21-29(14-16-31(30)39(32)49-41)27-10-12-28(13-11-27)33-22-45-40(47-33)35-24-59(6,7)20-19-52(35)43(56)38(26(3)4)50-44(57)58-5;1-25(2)37(48-36(54)23-53)42(55)52-19-20-59(6,7)24-35(52)41-46-32-17-15-30-21-29(14-16-31(30)39(32)49-41)27-10-12-28(13-11-27)33-22-45-40(47-33)34-9-8-18-51(34)43(56)38(26(3)4)50-44(57)58-5/h2*10-17,21-22,25-26,34-35,37-38,53H,8-9,18-20,23-24H2,1-7H3,(H,45,47)(H,46,49)(H,48,54)(H,50,57)/t34-,35?,37?,38?;34?,35-,37?,38?/m00/s1
• InChIKey: ZDBIYWZEGOCSOL-VRTZIAEZSA-N
• XLogP: 13.08
• TPSA: 371.28 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1642.14
LogP ≤ 5	13.08
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl N-[1-[2-[5-[4-[2-[(2R)-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-4,4-dimethyl-1,4-azasilinan-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[5-[4-[2-[(2S)-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-4,4-dimethyl-1,4-azasilinan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 162086741) is methyl N-[1-[2-[5-[4-[2-[(2R)-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-4,4-dimethyl-1,4-azasilinan-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[5-[4-[2-[(2S)-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-4,4-dimethyl-1,4-azasilinan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[1-[2-[5-[4-[2-[(2R)-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-4,4-dimethyl-1,4-azasilinan-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[5-[4-[2-[(2S)-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-4,4-dimethyl-1,4-azasilinan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[Si](C)(C)CCN6C(=O)C(NC(=O)CO)C(C)C)nc54)c3)cc2)[nH]1)C(C)C.COC(=O)NC(C(=O)N1CC[Si](C)(C)CC1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)C(NC(=O)CO)C(C)C)nc54)c3)cc2)[nH]1)C(C)C.

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

The InChIKey is ZDBIYWZEGOCSOL-VRTZIAEZSA-N. The full InChI is InChI=1S/2C44H56N8O6Si/c1-25(2)37(48-36(54)23-53)42(55)51-18-8-9-34(51)41-46-32-17-15-30-21-29(14-16-31(30)39(32)49-41)27-10-12-28(13-11-27)33-22-45-40(47-33)35-24-59(6,7)20-19-52(35)43(56)38(26(3)4)50-44(57)58-5;1-25(2)37(48-36(54)23-53)42(55)52-19-20-59(6,7)24-35(52)41-46-32-17-15-30-21-29(14-16-31(30)39(32)49-41)27-10-12-28(13-11-27)33-22-45-40(47-33)34-9-8-18-51(34)43(56)38(26(3)4)50-44(57)58-5/h2*10-17,21-22,25-26,34-35,37-38,53H,8-9,18-20,23-24H2,1-7H3,(H,45,47)(H,46,49)(H,48,54)(H,50,57)/t34-,35?,37?,38?;34?,35-,37?,38?/m00/s1.

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

methyl N-[1-[2-[5-[4-[2-[(2R)-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-4,4-dimethyl-1,4-azasilinan-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[5-[4-[2-[(2S)-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-4,4-dimethyl-1,4-azasilinan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1642.14 g/mol, XLogP of 13.08, 22 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[4-[2-[(2R)-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-4,4-dimethyl-1,4-azasilinan-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[5-[4-[2-[(2S)-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-4,4-dimethyl-1,4-azasilinan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 162086741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).