methyl N-[(2S)-1-[(5R)-5-[7-[4-[4-chloro-5-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-2-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H53ClN8O6Si — CID 123795205

About methyl N-[(2S)-1-[(5R)-5-[7-[4-[4-chloro-5-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-2-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(5R)-5-[7-[4-[4-chloro-5-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-2-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123795205) has the molecular formula C44H53ClN8O6Si and a molecular weight of 853.50 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(5R)-5-[7-[4-[4-chloro-5-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-2-yl]phenyl]-3H-benzo[e]benzimidazol-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-[7-[4-[4-chloro-5-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-2-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123795205
• Molecular Formula: C44H53ClN8O6Si
• Molecular Weight: 853.50 g/mol
• Exact Mass: 852.35
• IUPAC Name: methyl N-[(2S)-1-[(5R)-5-[7-[4-[4-chloro-5-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-2-yl]phenyl]-3H-benzo[e]benzimidazol-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]1c1nc2c(ccc3cc(-c4ccc(-c5nc(Cl)c([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C44H53ClN8O6Si/c1-22(2)34(49-43(56)58-5)41(54)52-21-60(7,8)20-33(52)40-46-30-16-14-27-17-26(13-15-29(27)36(30)47-40)24-9-11-25(12-10-24)39-48-37(38(45)51-39)32-19-28-18-31(28)53(32)42(55)35(23(3)4)50-44(57)59-6/h9-17,22-23,28,31-35H,18-21H2,1-8H3,(H,46,47)(H,48,51)(H,49,56)(H,50,57)/t28-,31-,32+,33+,34+,35+/m1/s1
• InChIKey: TWUWTVBGJVTBNM-GKCBGKHDSA-N
• XLogP: 7.98
• 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	853.50
LogP ≤ 5	7.98
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-[4-chloro-5-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-2-yl]phenyl]-3H-benzo[e]benzimidazol-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-[7-[4-[4-chloro-5-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-2-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123795205) is methyl N-[(2S)-1-[(5R)-5-[7-[4-[4-chloro-5-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-2-yl]phenyl]-3H-benzo[e]benzimidazol-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-[7-[4-[4-chloro-5-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-2-yl]phenyl]-3H-benzo[e]benzimidazol-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-[7-[4-[4-chloro-5-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-2-yl]phenyl]-3H-benzo[e]benzimidazol-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]1c1nc2c(ccc3cc(-c4ccc(-c5nc(Cl)c([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)ccc32)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(5R)-5-[7-[4-[4-chloro-5-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-2-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is TWUWTVBGJVTBNM-GKCBGKHDSA-N. The full InChI is InChI=1S/C44H53ClN8O6Si/c1-22(2)34(49-43(56)58-5)41(54)52-21-60(7,8)20-33(52)40-46-30-16-14-27-17-26(13-15-29(27)36(30)47-40)24-9-11-25(12-10-24)39-48-37(38(45)51-39)32-19-28-18-31(28)53(32)42(55)35(23(3)4)50-44(57)59-6/h9-17,22-23,28,31-35H,18-21H2,1-8H3,(H,46,47)(H,48,51)(H,49,56)(H,50,57)/t28-,31-,32+,33+,34+,35+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(5R)-5-[7-[4-[4-chloro-5-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-2-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(5R)-5-[7-[4-[4-chloro-5-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-2-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 853.50 g/mol, XLogP of 7.98, 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-[(5R)-5-[7-[4-[4-chloro-5-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-2-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123795205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).