methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(1S,3S,4S)-5,6-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-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

C45H54F2N8O6Si — CID 127027127

IUPACmethyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(1S,3S,4S)-5,6-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-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]6[C@@H]7C[C@@H](C(F)C7F)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C45H54F2N8O6Si/c1-22(2)36(52-44(58)60-5)42(56)54-21-62(7,8)20-33(54)40-49-30-16-14-27-17-26(13-15-28(27)38(30)51-40)24-9-11-25(12-10-24)31-19-48-41(50-31)39-29-18-32(35(47)34(29)46)55(39)43(57)37(23(3)4)53-45(59)61-6/h9-17,19,22-23,29,32-37,39H,18,20-21H2,1-8H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t29-,32+,33+,34?,35?,36+,37+,39+/m1/s1
InChIKeyBQWCPOQDUNAHES-GCXZWZNUSA-N
MW869.06 g/mol
LogP7.61
Rot. Bonds10

About methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(1S,3S,4S)-5,6-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-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-[(1S,3S,4S)-5,6-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-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 127027127) has the molecular formula C45H54F2N8O6Si and a molecular weight of 869.06 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(1S,3S,4S)-5,6-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-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-[(1S,3S,4S)-5,6-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-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 CID127027127
Molecular FormulaC45H54F2N8O6Si
Molecular Weight869.06 g/mol
Exact Mass868.39
IUPAC Namemethyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(1S,3S,4S)-5,6-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-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]6[C@@H]7C[C@@H](C(F)C7F)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C45H54F2N8O6Si/c1-22(2)36(52-44(58)60-5)42(56)54-21-62(7,8)20-33(54)40-49-30-16-14-27-17-26(13-15-28(27)38(30)51-40)24-9-11-25(12-10-24)31-19-48-41(50-31)39-29-18-32(35(47)34(29)46)55(39)43(57)37(23(3)4)53-45(59)61-6/h9-17,19,22-23,29,32-37,39H,18,20-21H2,1-8H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t29-,32+,33+,34?,35?,36+,37+,39+/m1/s1
InChIKeyBQWCPOQDUNAHES-GCXZWZNUSA-N
XLogP7.61
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.06
LogP ≤ 57.61
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-[(1S,3S,4S)-5,6-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-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-[(1S,3S,4S)-5,6-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-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-[(1S,3S,4S)-5,6-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-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 127027127) is methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(1S,3S,4S)-5,6-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-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-[(1S,3S,4S)-5,6-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-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-[(1S,3S,4S)-5,6-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-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]6[C@@H]7C[C@@H](C(F)C7F)N6C(=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-[(1S,3S,4S)-5,6-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-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 BQWCPOQDUNAHES-GCXZWZNUSA-N. The full InChI is InChI=1S/C45H54F2N8O6Si/c1-22(2)36(52-44(58)60-5)42(56)54-21-62(7,8)20-33(54)40-49-30-16-14-27-17-26(13-15-28(27)38(30)51-40)24-9-11-25(12-10-24)31-19-48-41(50-31)39-29-18-32(35(47)34(29)46)55(39)43(57)37(23(3)4)53-45(59)61-6/h9-17,19,22-23,29,32-37,39H,18,20-21H2,1-8H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t29-,32+,33+,34?,35?,36+,37+,39+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(1S,3S,4S)-5,6-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-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-[(1S,3S,4S)-5,6-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-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 869.06 g/mol, XLogP of 7.61, 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-[(1S,3S,4S)-5,6-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-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 127027127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).