methyl N-[(2S)-1-[(3R)-3-[5-[3-fluoro-4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-aza-5-silaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C45H56F2N8O5Si — CID 58426943

IUPACmethyl N-[(2S)-1-[(3R)-3-[5-[3-fluoro-4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-aza-5-silaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[Si]2(CCCC2)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[C@@H](F)CN6C[C@@H](NC(=O)CO)C(C)C)nc54)c3)c(F)c2)[nH]1)C(C)C
InChIInChI=1S/C45H56F2N8O5Si/c1-25(2)36(49-39(57)22-56)21-54-20-30(46)18-37(54)43-50-34-13-10-28-16-27(8-12-32(28)41(34)52-43)31-11-9-29(17-33(31)47)35-19-48-42(51-35)38-23-61(14-6-7-15-61)24-55(38)44(58)40(26(3)4)53-45(59)60-5/h8-13,16-17,19,25-26,30,36-38,40,56H,6-7,14-15,18,20-24H2,1-5H3,(H,48,51)(H,49,57)(H,50,52)(H,53,59)/t30-,36-,37+,38+,40+/m1/s1
InChIKeyGHIPUBQJDDQUMX-RPISGAEFSA-N
MW855.08 g/mol
LogP7.18
Rot. Bonds12

About methyl N-[(2S)-1-[(3R)-3-[5-[3-fluoro-4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-aza-5-silaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(3R)-3-[5-[3-fluoro-4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-aza-5-silaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58426943) has the molecular formula C45H56F2N8O5Si and a molecular weight of 855.08 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3R)-3-[5-[3-fluoro-4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-aza-5-silaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(3R)-3-[5-[3-fluoro-4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-aza-5-silaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58426943
Molecular FormulaC45H56F2N8O5Si
Molecular Weight855.08 g/mol
Exact Mass854.41
IUPAC Namemethyl N-[(2S)-1-[(3R)-3-[5-[3-fluoro-4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-aza-5-silaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[Si]2(CCCC2)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[C@@H](F)CN6C[C@@H](NC(=O)CO)C(C)C)nc54)c3)c(F)c2)[nH]1)C(C)C
InChIInChI=1S/C45H56F2N8O5Si/c1-25(2)36(49-39(57)22-56)21-54-20-30(46)18-37(54)43-50-34-13-10-28-16-27(8-12-32(28)41(34)52-43)31-11-9-29(17-33(31)47)35-19-48-42(51-35)38-23-61(14-6-7-15-61)24-55(38)44(58)40(26(3)4)53-45(59)60-5/h8-13,16-17,19,25-26,30,36-38,40,56H,6-7,14-15,18,20-24H2,1-5H3,(H,48,51)(H,49,57)(H,50,52)(H,53,59)/t30-,36-,37+,38+,40+/m1/s1
InChIKeyGHIPUBQJDDQUMX-RPISGAEFSA-N
XLogP7.18
TPSA168.57 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.08
LogP ≤ 57.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-1-[(3R)-3-[5-[3-fluoro-4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-aza-5-silaspiro[4.4]nonan-2-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-[(3R)-3-[5-[3-fluoro-4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-aza-5-silaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(3R)-3-[5-[3-fluoro-4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-aza-5-silaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58426943) is methyl N-[(2S)-1-[(3R)-3-[5-[3-fluoro-4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-aza-5-silaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(3R)-3-[5-[3-fluoro-4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-aza-5-silaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(3R)-3-[5-[3-fluoro-4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-aza-5-silaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[Si]2(CCCC2)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[C@@H](F)CN6C[C@@H](NC(=O)CO)C(C)C)nc54)c3)c(F)c2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(3R)-3-[5-[3-fluoro-4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-aza-5-silaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is GHIPUBQJDDQUMX-RPISGAEFSA-N. The full InChI is InChI=1S/C45H56F2N8O5Si/c1-25(2)36(49-39(57)22-56)21-54-20-30(46)18-37(54)43-50-34-13-10-28-16-27(8-12-32(28)41(34)52-43)31-11-9-29(17-33(31)47)35-19-48-42(51-35)38-23-61(14-6-7-15-61)24-55(38)44(58)40(26(3)4)53-45(59)60-5/h8-13,16-17,19,25-26,30,36-38,40,56H,6-7,14-15,18,20-24H2,1-5H3,(H,48,51)(H,49,57)(H,50,52)(H,53,59)/t30-,36-,37+,38+,40+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(3R)-3-[5-[3-fluoro-4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-aza-5-silaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(3R)-3-[5-[3-fluoro-4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-aza-5-silaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 855.08 g/mol, XLogP of 7.18, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(3R)-3-[5-[3-fluoro-4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-aza-5-silaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58426943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).