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

C44H54N8O6Si — CID 53390093

IUPACmethyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[Si](C)(C)C[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([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
InChIInChI=1S/C44H54N8O6Si/c1-23(2)36(49-43(55)57-5)41(53)51-22-59(7,8)21-35(51)40-46-31-16-14-28-17-27(13-15-30(28)38(31)48-40)25-9-11-26(12-10-25)32-20-45-39(47-32)34-19-29-18-33(29)52(34)42(54)37(24(3)4)50-44(56)58-6/h9-17,20,23-24,29,33-37H,18-19,21-22H2,1-8H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t29-,33-,34+,35+,36+,37+/m1/s1
InChIKeyIRBAPHMVOFZGEL-PYSSUHOPSA-N
MW819.05 g/mol
LogP7.33
Rot. Bonds10

About methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-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-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-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 53390093) has the molecular formula C44H54N8O6Si and a molecular weight of 819.05 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-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 Namemethyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID53390093
Molecular FormulaC44H54N8O6Si
Molecular Weight819.05 g/mol
Exact Mass818.39
IUPAC Namemethyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[Si](C)(C)C[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([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
InChIInChI=1S/C44H54N8O6Si/c1-23(2)36(49-43(55)57-5)41(53)51-22-59(7,8)21-35(51)40-46-31-16-14-28-17-27(13-15-30(28)38(31)48-40)25-9-11-26(12-10-25)32-20-45-39(47-32)34-19-29-18-33(29)52(34)42(54)37(24(3)4)50-44(56)58-6/h9-17,20,23-24,29,33-37H,18-19,21-22H2,1-8H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t29-,33-,34+,35+,36+,37+/m1/s1
InChIKeyIRBAPHMVOFZGEL-PYSSUHOPSA-N
XLogP7.33
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.05
LogP ≤ 57.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-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-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 53390093) is methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-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-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-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-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-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(-c5cnc([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-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-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 IRBAPHMVOFZGEL-PYSSUHOPSA-N. The full InChI is InChI=1S/C44H54N8O6Si/c1-23(2)36(49-43(55)57-5)41(53)51-22-59(7,8)21-35(51)40-46-31-16-14-28-17-27(13-15-30(28)38(31)48-40)25-9-11-26(12-10-25)32-20-45-39(47-32)34-19-29-18-33(29)52(34)42(54)37(24(3)4)50-44(56)58-6/h9-17,20,23-24,29,33-37H,18-19,21-22H2,1-8H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t29-,33-,34+,35+,36+,37+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-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-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-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 819.05 g/mol, XLogP of 7.33, 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-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-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 53390093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).