(2S)-2-[5-[(E)-4-[2-[(2S)-1-carboxypyrrolidin-2-yl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-oxobut-2-enoyl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylic acid

C40H52F2N6O8Si2 — CID 88868439

IUPAC(2S)-2-[5-[(E)-4-[2-[(2S)-1-carboxypyrrolidin-2-yl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-oxobut-2-enoyl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylic acid
SMILESC[Si](C)(C)CCOCn1c([C@@H]2CCCN2C(=O)O)nc2cc(C(=O)/C=C/C(=O)c3cc4nc([C@@H]5CCCN5C(=O)O)n(COCC[Si](C)(C)C)c4cc3F)c(F)cc21
InChIInChI=1S/C40H52F2N6O8Si2/c1-57(2,3)17-15-55-23-47-33-21-27(41)25(19-29(33)43-37(47)31-9-7-13-45(31)39(51)52)35(49)11-12-36(50)26-20-30-34(22-28(26)42)48(24-56-16-18-58(4,5)6)38(44-30)32-10-8-14-46(32)40(53)54/h11-12,19-22,31-32H,7-10,13-18,23-24H2,1-6H3,(H,51,52)(H,53,54)/b12-11+/t31-,32-/m0/s1
InChIKeyWYFQGTXXATWMLU-JIKQTTLESA-N
MW839.06 g/mol
LogP8.54
Rot. Bonds16

About (2S)-2-[5-[(E)-4-[2-[(2S)-1-carboxypyrrolidin-2-yl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-oxobut-2-enoyl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylic acid

(2S)-2-[5-[(E)-4-[2-[(2S)-1-carboxypyrrolidin-2-yl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-oxobut-2-enoyl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 88868439) has the molecular formula C40H52F2N6O8Si2 and a molecular weight of 839.06 g/mol. Its IUPAC name is (2S)-2-[5-[(E)-4-[2-[(2S)-1-carboxypyrrolidin-2-yl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-oxobut-2-enoyl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[5-[(E)-4-[2-[(2S)-1-carboxypyrrolidin-2-yl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-oxobut-2-enoyl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylic acid
PubChem CID88868439
Molecular FormulaC40H52F2N6O8Si2
Molecular Weight839.06 g/mol
Exact Mass838.34
IUPAC Name(2S)-2-[5-[(E)-4-[2-[(2S)-1-carboxypyrrolidin-2-yl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-oxobut-2-enoyl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylic acid
SMILESC[Si](C)(C)CCOCn1c([C@@H]2CCCN2C(=O)O)nc2cc(C(=O)/C=C/C(=O)c3cc4nc([C@@H]5CCCN5C(=O)O)n(COCC[Si](C)(C)C)c4cc3F)c(F)cc21
InChIInChI=1S/C40H52F2N6O8Si2/c1-57(2,3)17-15-55-23-47-33-21-27(41)25(19-29(33)43-37(47)31-9-7-13-45(31)39(51)52)35(49)11-12-36(50)26-20-30-34(22-28(26)42)48(24-56-16-18-58(4,5)6)38(44-30)32-10-8-14-46(32)40(53)54/h11-12,19-22,31-32H,7-10,13-18,23-24H2,1-6H3,(H,51,52)(H,53,54)/b12-11+/t31-,32-/m0/s1
InChIKeyWYFQGTXXATWMLU-JIKQTTLESA-N
XLogP8.54
TPSA169.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.06
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[(E)-4-[2-[(2S)-1-carboxypyrrolidin-2-yl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-oxobut-2-enoyl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[5-[(E)-4-[2-[(2S)-1-carboxypyrrolidin-2-yl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-oxobut-2-enoyl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylic acid (CID 88868439) is (2S)-2-[5-[(E)-4-[2-[(2S)-1-carboxypyrrolidin-2-yl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-oxobut-2-enoyl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[5-[(E)-4-[2-[(2S)-1-carboxypyrrolidin-2-yl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-oxobut-2-enoyl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[5-[(E)-4-[2-[(2S)-1-carboxypyrrolidin-2-yl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-oxobut-2-enoyl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylic acid is C[Si](C)(C)CCOCn1c([C@@H]2CCCN2C(=O)O)nc2cc(C(=O)/C=C/C(=O)c3cc4nc([C@@H]5CCCN5C(=O)O)n(COCC[Si](C)(C)C)c4cc3F)c(F)cc21.
What is the InChIKey of (2S)-2-[5-[(E)-4-[2-[(2S)-1-carboxypyrrolidin-2-yl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-oxobut-2-enoyl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is WYFQGTXXATWMLU-JIKQTTLESA-N. The full InChI is InChI=1S/C40H52F2N6O8Si2/c1-57(2,3)17-15-55-23-47-33-21-27(41)25(19-29(33)43-37(47)31-9-7-13-45(31)39(51)52)35(49)11-12-36(50)26-20-30-34(22-28(26)42)48(24-56-16-18-58(4,5)6)38(44-30)32-10-8-14-46(32)40(53)54/h11-12,19-22,31-32H,7-10,13-18,23-24H2,1-6H3,(H,51,52)(H,53,54)/b12-11+/t31-,32-/m0/s1.
What are the key properties of (2S)-2-[5-[(E)-4-[2-[(2S)-1-carboxypyrrolidin-2-yl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-oxobut-2-enoyl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylic acid?
(2S)-2-[5-[(E)-4-[2-[(2S)-1-carboxypyrrolidin-2-yl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-oxobut-2-enoyl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 839.06 g/mol, XLogP of 8.54, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[(E)-4-[2-[(2S)-1-carboxypyrrolidin-2-yl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-oxobut-2-enoyl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 88868439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).