tert-butyl 2-[7-fluoro-8-[4-[6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1,4-dihydroxybutyl]-3-[2-(2-trimethylsilylethoxy)ethyl]-4,5-dihydro-3H-1-benzazepin-2-yl]pyrrolidine-1-carboxylate

C52H81F2N5O8Si2 — CID 123222038

IUPACtert-butyl 2-[7-fluoro-8-[4-[6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1,4-dihydroxybutyl]-3-[2-(2-trimethylsilylethoxy)ethyl]-4,5-dihydro-3H-1-benzazepin-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C1=Nc2cc(C(O)CCC(O)c3cc4nc(C5CCCN5C(=O)OC(C)(C)C)n(COCC[Si](C)(C)C)c4cc3F)c(F)cc2CCC1CCOCC[Si](C)(C)C
InChIInChI=1S/C52H81F2N5O8Si2/c1-51(2,3)66-49(62)57-22-13-15-42(57)47-34(21-24-64-25-27-68(7,8)9)17-18-35-29-38(53)36(30-40(35)55-47)45(60)19-20-46(61)37-31-41-44(32-39(37)54)59(33-65-26-28-69(10,11)12)48(56-41)43-16-14-23-58(43)50(63)67-52(4,5)6/h29-32,34,42-43,45-46,60-61H,13-28,33H2,1-12H3
InChIKeyTVCHAYHAZRNWBO-UHFFFAOYSA-N
MW998.41 g/mol
LogP12.03
Rot. Bonds18

About tert-butyl 2-[7-fluoro-8-[4-[6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1,4-dihydroxybutyl]-3-[2-(2-trimethylsilylethoxy)ethyl]-4,5-dihydro-3H-1-benzazepin-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[7-fluoro-8-[4-[6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1,4-dihydroxybutyl]-3-[2-(2-trimethylsilylethoxy)ethyl]-4,5-dihydro-3H-1-benzazepin-2-yl]pyrrolidine-1-carboxylate (PubChem CID 123222038) has the molecular formula C52H81F2N5O8Si2 and a molecular weight of 998.41 g/mol. Its IUPAC name is tert-butyl 2-[7-fluoro-8-[4-[6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1,4-dihydroxybutyl]-3-[2-(2-trimethylsilylethoxy)ethyl]-4,5-dihydro-3H-1-benzazepin-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[7-fluoro-8-[4-[6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1,4-dihydroxybutyl]-3-[2-(2-trimethylsilylethoxy)ethyl]-4,5-dihydro-3H-1-benzazepin-2-yl]pyrrolidine-1-carboxylate
PubChem CID123222038
Molecular FormulaC52H81F2N5O8Si2
Molecular Weight998.41 g/mol
Exact Mass997.56
IUPAC Nametert-butyl 2-[7-fluoro-8-[4-[6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1,4-dihydroxybutyl]-3-[2-(2-trimethylsilylethoxy)ethyl]-4,5-dihydro-3H-1-benzazepin-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C1=Nc2cc(C(O)CCC(O)c3cc4nc(C5CCCN5C(=O)OC(C)(C)C)n(COCC[Si](C)(C)C)c4cc3F)c(F)cc2CCC1CCOCC[Si](C)(C)C
InChIInChI=1S/C52H81F2N5O8Si2/c1-51(2,3)66-49(62)57-22-13-15-42(57)47-34(21-24-64-25-27-68(7,8)9)17-18-35-29-38(53)36(30-40(35)55-47)45(60)19-20-46(61)37-31-41-44(32-39(37)54)59(33-65-26-28-69(10,11)12)48(56-41)43-16-14-23-58(43)50(63)67-52(4,5)6/h29-32,34,42-43,45-46,60-61H,13-28,33H2,1-12H3
InChIKeyTVCHAYHAZRNWBO-UHFFFAOYSA-N
XLogP12.03
TPSA148.18 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500998.41
LogP ≤ 512.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-fluoro-8-[4-[6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1,4-dihydroxybutyl]-3-[2-(2-trimethylsilylethoxy)ethyl]-4,5-dihydro-3H-1-benzazepin-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[7-fluoro-8-[4-[6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1,4-dihydroxybutyl]-3-[2-(2-trimethylsilylethoxy)ethyl]-4,5-dihydro-3H-1-benzazepin-2-yl]pyrrolidine-1-carboxylate (CID 123222038) is tert-butyl 2-[7-fluoro-8-[4-[6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1,4-dihydroxybutyl]-3-[2-(2-trimethylsilylethoxy)ethyl]-4,5-dihydro-3H-1-benzazepin-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[7-fluoro-8-[4-[6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1,4-dihydroxybutyl]-3-[2-(2-trimethylsilylethoxy)ethyl]-4,5-dihydro-3H-1-benzazepin-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[7-fluoro-8-[4-[6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1,4-dihydroxybutyl]-3-[2-(2-trimethylsilylethoxy)ethyl]-4,5-dihydro-3H-1-benzazepin-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C1=Nc2cc(C(O)CCC(O)c3cc4nc(C5CCCN5C(=O)OC(C)(C)C)n(COCC[Si](C)(C)C)c4cc3F)c(F)cc2CCC1CCOCC[Si](C)(C)C.
What is the InChIKey of tert-butyl 2-[7-fluoro-8-[4-[6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1,4-dihydroxybutyl]-3-[2-(2-trimethylsilylethoxy)ethyl]-4,5-dihydro-3H-1-benzazepin-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is TVCHAYHAZRNWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H81F2N5O8Si2/c1-51(2,3)66-49(62)57-22-13-15-42(57)47-34(21-24-64-25-27-68(7,8)9)17-18-35-29-38(53)36(30-40(35)55-47)45(60)19-20-46(61)37-31-41-44(32-39(37)54)59(33-65-26-28-69(10,11)12)48(56-41)43-16-14-23-58(43)50(63)67-52(4,5)6/h29-32,34,42-43,45-46,60-61H,13-28,33H2,1-12H3.
What are the key properties of tert-butyl 2-[7-fluoro-8-[4-[6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1,4-dihydroxybutyl]-3-[2-(2-trimethylsilylethoxy)ethyl]-4,5-dihydro-3H-1-benzazepin-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[7-fluoro-8-[4-[6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1,4-dihydroxybutyl]-3-[2-(2-trimethylsilylethoxy)ethyl]-4,5-dihydro-3H-1-benzazepin-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 998.41 g/mol, XLogP of 12.03, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[7-fluoro-8-[4-[6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1,4-dihydroxybutyl]-3-[2-(2-trimethylsilylethoxy)ethyl]-4,5-dihydro-3H-1-benzazepin-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123222038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).