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

C45H52F2N8O7Si — CID 58427033

IUPACmethyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[5-[2-[2-[(5R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc3oc(-c4ccc5c(ccc6[nH]c([C@@H]7C[Si](C)(C)CN7C(=O)[C@@H](NC(=O)CO)C(C)C)nc65)c4)cc3c2)[nH]1)C(C)C
InChIInChI=1S/C45H52F2N8O7Si/c1-23(2)37(51-36(57)19-56)43(59)55-22-63(6,7)20-33(55)41-49-30-12-9-25-14-27(8-11-29(25)39(30)52-41)35-16-28-15-26(10-13-34(28)62-35)31-18-48-40(50-31)32-17-45(46,47)21-54(32)42(58)38(24(3)4)53-44(60)61-5/h8-16,18,23-24,32-33,37-38,56H,17,19-22H2,1-7H3,(H,48,50)(H,49,52)(H,51,57)(H,53,60)/t32-,33-,37-,38-/m0/s1
InChIKeyUJHHJBAQRNUYHI-XAHXWSECSA-N
MW883.04 g/mol
LogP7.07
Rot. Bonds11

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

methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[5-[2-[2-[(5R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58427033) has the molecular formula C45H52F2N8O7Si and a molecular weight of 883.04 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[5-[2-[2-[(5R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[5-[2-[2-[(5R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58427033
Molecular FormulaC45H52F2N8O7Si
Molecular Weight883.04 g/mol
Exact Mass882.37
IUPAC Namemethyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[5-[2-[2-[(5R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc3oc(-c4ccc5c(ccc6[nH]c([C@@H]7C[Si](C)(C)CN7C(=O)[C@@H](NC(=O)CO)C(C)C)nc65)c4)cc3c2)[nH]1)C(C)C
InChIInChI=1S/C45H52F2N8O7Si/c1-23(2)37(51-36(57)19-56)43(59)55-22-63(6,7)20-33(55)41-49-30-12-9-25-14-27(8-11-29(25)39(30)52-41)35-16-28-15-26(10-13-34(28)62-35)31-18-48-40(50-31)32-17-45(46,47)21-54(32)42(58)38(24(3)4)53-44(60)61-5/h8-16,18,23-24,32-33,37-38,56H,17,19-22H2,1-7H3,(H,48,50)(H,49,52)(H,51,57)(H,53,60)/t32-,33-,37-,38-/m0/s1
InChIKeyUJHHJBAQRNUYHI-XAHXWSECSA-N
XLogP7.07
TPSA198.78 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.04
LogP ≤ 57.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[5-[2-[2-[(5R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-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-[(2S)-4,4-difluoro-2-[5-[2-[2-[(5R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[5-[2-[2-[(5R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58427033) is methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[5-[2-[2-[(5R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[5-[2-[2-[(5R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[5-[2-[2-[(5R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc3oc(-c4ccc5c(ccc6[nH]c([C@@H]7C[Si](C)(C)CN7C(=O)[C@@H](NC(=O)CO)C(C)C)nc65)c4)cc3c2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[5-[2-[2-[(5R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is UJHHJBAQRNUYHI-XAHXWSECSA-N. The full InChI is InChI=1S/C45H52F2N8O7Si/c1-23(2)37(51-36(57)19-56)43(59)55-22-63(6,7)20-33(55)41-49-30-12-9-25-14-27(8-11-29(25)39(30)52-41)35-16-28-15-26(10-13-34(28)62-35)31-18-48-40(50-31)32-17-45(46,47)21-54(32)42(58)38(24(3)4)53-44(60)61-5/h8-16,18,23-24,32-33,37-38,56H,17,19-22H2,1-7H3,(H,48,50)(H,49,52)(H,51,57)(H,53,60)/t32-,33-,37-,38-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[5-[2-[2-[(5R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[5-[2-[2-[(5R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 883.04 g/mol, XLogP of 7.07, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[5-[2-[2-[(5R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58427033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).