methyl N-[(2S)-1-[(3R)-3-[5-[3-fluoro-4-[2-[(2S)-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

C45H57FN8O5Si — CID 58427067

IUPACmethyl N-[(2S)-1-[(3R)-3-[5-[3-fluoro-4-[2-[(2S)-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]6CCCN6C[C@@H](NC(=O)CO)C(C)C)nc54)c3)c(F)c2)[nH]1)C(C)C
InChIInChI=1S/C45H57FN8O5Si/c1-26(2)36(48-39(56)23-55)22-53-16-8-9-37(53)43-49-34-15-12-29-19-28(10-14-32(29)41(34)51-43)31-13-11-30(20-33(31)46)35-21-47-42(50-35)38-24-60(17-6-7-18-60)25-54(38)44(57)40(27(3)4)52-45(58)59-5/h10-15,19-21,26-27,36-38,40,55H,6-9,16-18,22-25H2,1-5H3,(H,47,50)(H,48,56)(H,49,51)(H,52,58)/t36-,37+,38+,40+/m1/s1
InChIKeyYKJWTWRKNRRZRW-OEBBATAPSA-N
MW837.09 g/mol
LogP7.23
Rot. Bonds12

About methyl N-[(2S)-1-[(3R)-3-[5-[3-fluoro-4-[2-[(2S)-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)-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 58427067) has the molecular formula C45H57FN8O5Si and a molecular weight of 837.09 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3R)-3-[5-[3-fluoro-4-[2-[(2S)-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)-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 CID58427067
Molecular FormulaC45H57FN8O5Si
Molecular Weight837.09 g/mol
Exact Mass836.42
IUPAC Namemethyl N-[(2S)-1-[(3R)-3-[5-[3-fluoro-4-[2-[(2S)-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]6CCCN6C[C@@H](NC(=O)CO)C(C)C)nc54)c3)c(F)c2)[nH]1)C(C)C
InChIInChI=1S/C45H57FN8O5Si/c1-26(2)36(48-39(56)23-55)22-53-16-8-9-37(53)43-49-34-15-12-29-19-28(10-14-32(29)41(34)51-43)31-13-11-30(20-33(31)46)35-21-47-42(50-35)38-24-60(17-6-7-18-60)25-54(38)44(57)40(27(3)4)52-45(58)59-5/h10-15,19-21,26-27,36-38,40,55H,6-9,16-18,22-25H2,1-5H3,(H,47,50)(H,48,56)(H,49,51)(H,52,58)/t36-,37+,38+,40+/m1/s1
InChIKeyYKJWTWRKNRRZRW-OEBBATAPSA-N
XLogP7.23
TPSA168.57 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.09
LogP ≤ 57.23
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)-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)-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)-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 58427067) is methyl N-[(2S)-1-[(3R)-3-[5-[3-fluoro-4-[2-[(2S)-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)-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)-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]6CCCN6C[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)-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 YKJWTWRKNRRZRW-OEBBATAPSA-N. The full InChI is InChI=1S/C45H57FN8O5Si/c1-26(2)36(48-39(56)23-55)22-53-16-8-9-37(53)43-49-34-15-12-29-19-28(10-14-32(29)41(34)51-43)31-13-11-30(20-33(31)46)35-21-47-42(50-35)38-24-60(17-6-7-18-60)25-54(38)44(57)40(27(3)4)52-45(58)59-5/h10-15,19-21,26-27,36-38,40,55H,6-9,16-18,22-25H2,1-5H3,(H,47,50)(H,48,56)(H,49,51)(H,52,58)/t36-,37+,38+,40+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(3R)-3-[5-[3-fluoro-4-[2-[(2S)-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)-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 837.09 g/mol, XLogP of 7.23, 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)-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 58427067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).