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

C45H53FN8O7Si — CID 58426983

IUPACmethyl N-[(2S)-1-[(5R)-5-[5-[2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-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]1c1ncc(-c2ccc3oc(-c4ccc5c(ccc6[nH]c([C@@H]7C[C@@H](F)CN7C(=O)[C@@H](NC(=O)CO)C(C)C)nc65)c4)cc3c2)[nH]1)C(C)C
InChIInChI=1S/C45H53FN8O7Si/c1-23(2)38(50-37(56)20-55)43(57)53-19-29(46)17-33(53)42-48-31-12-9-25-14-27(8-11-30(25)40(31)51-42)36-16-28-15-26(10-13-35(28)61-36)32-18-47-41(49-32)34-21-62(6,7)22-54(34)44(58)39(24(3)4)52-45(59)60-5/h8-16,18,23-24,29,33-34,38-39,55H,17,19-22H2,1-7H3,(H,47,49)(H,48,51)(H,50,56)(H,52,59)/t29-,33+,34+,38+,39+/m1/s1
InChIKeyISADXWZVUUHWPG-MVTBXPCUSA-N
MW865.05 g/mol
LogP6.78
Rot. Bonds11

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

methyl N-[(2S)-1-[(5R)-5-[5-[2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58426983) has the molecular formula C45H53FN8O7Si and a molecular weight of 865.05 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(5R)-5-[5-[2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-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-[5-[2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58426983
Molecular FormulaC45H53FN8O7Si
Molecular Weight865.05 g/mol
Exact Mass864.38
IUPAC Namemethyl N-[(2S)-1-[(5R)-5-[5-[2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-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]1c1ncc(-c2ccc3oc(-c4ccc5c(ccc6[nH]c([C@@H]7C[C@@H](F)CN7C(=O)[C@@H](NC(=O)CO)C(C)C)nc65)c4)cc3c2)[nH]1)C(C)C
InChIInChI=1S/C45H53FN8O7Si/c1-23(2)38(50-37(56)20-55)43(57)53-19-29(46)17-33(53)42-48-31-12-9-25-14-27(8-11-30(25)40(31)51-42)36-16-28-15-26(10-13-35(28)61-36)32-18-47-41(49-32)34-21-62(6,7)22-54(34)44(58)39(24(3)4)52-45(59)60-5/h8-16,18,23-24,29,33-34,38-39,55H,17,19-22H2,1-7H3,(H,47,49)(H,48,51)(H,50,56)(H,52,59)/t29-,33+,34+,38+,39+/m1/s1
InChIKeyISADXWZVUUHWPG-MVTBXPCUSA-N
XLogP6.78
TPSA198.78 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.05
LogP ≤ 56.78
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-[(5R)-5-[5-[2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-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-[5-[2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-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-[5-[2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58426983) is methyl N-[(2S)-1-[(5R)-5-[5-[2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-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-[5-[2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-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-[5-[2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-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]1c1ncc(-c2ccc3oc(-c4ccc5c(ccc6[nH]c([C@@H]7C[C@@H](F)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-[(5R)-5-[5-[2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ISADXWZVUUHWPG-MVTBXPCUSA-N. The full InChI is InChI=1S/C45H53FN8O7Si/c1-23(2)38(50-37(56)20-55)43(57)53-19-29(46)17-33(53)42-48-31-12-9-25-14-27(8-11-30(25)40(31)51-42)36-16-28-15-26(10-13-35(28)61-36)32-18-47-41(49-32)34-21-62(6,7)22-54(34)44(58)39(24(3)4)52-45(59)60-5/h8-16,18,23-24,29,33-34,38-39,55H,17,19-22H2,1-7H3,(H,47,49)(H,48,51)(H,50,56)(H,52,59)/t29-,33+,34+,38+,39+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(5R)-5-[5-[2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(5R)-5-[5-[2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 865.05 g/mol, XLogP of 6.78, 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-[(5R)-5-[5-[2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58426983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).