[[(1R)-1-[6-[(S)-amino-(1-cyanocyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-tert-butyl-oxidosulfanium

C28H44F3N5O3SSi — CID 175863855

IUPAC[[(1R)-1-[6-[(S)-amino-(1-cyanocyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-tert-butyl-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@@H](COC(C)(C)C(F)(F)F)c1nc2ccc([C@H](N)C3(C#N)CC3)cc2n1COCC[Si](C)(C)C
InChIInChI=1S/C28H44F3N5O3SSi/c1-25(2,3)40(37)35-21(16-39-26(4,5)28(29,30)31)24-34-20-10-9-19(23(33)27(17-32)11-12-27)15-22(20)36(24)18-38-13-14-41(6,7)8/h9-10,15,21,23,35H,11-14,16,18,33H2,1-8H3/t21-,23-,40?/m0/s1
InChIKeyPOOKZSIDMYGFPS-BNZWOFMKSA-N
MW615.84 g/mol
LogP6.10
Rot. Bonds13

About [[(1R)-1-[6-[(S)-amino-(1-cyanocyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-tert-butyl-oxidosulfanium

[[(1R)-1-[6-[(S)-amino-(1-cyanocyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-tert-butyl-oxidosulfanium (PubChem CID 175863855) has the molecular formula C28H44F3N5O3SSi and a molecular weight of 615.84 g/mol. Its IUPAC name is [[(1R)-1-[6-[(S)-amino-(1-cyanocyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[[(1R)-1-[6-[(S)-amino-(1-cyanocyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-tert-butyl-oxidosulfanium
PubChem CID175863855
Molecular FormulaC28H44F3N5O3SSi
Molecular Weight615.84 g/mol
Exact Mass615.29
IUPAC Name[[(1R)-1-[6-[(S)-amino-(1-cyanocyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-tert-butyl-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@@H](COC(C)(C)C(F)(F)F)c1nc2ccc([C@H](N)C3(C#N)CC3)cc2n1COCC[Si](C)(C)C
InChIInChI=1S/C28H44F3N5O3SSi/c1-25(2,3)40(37)35-21(16-39-26(4,5)28(29,30)31)24-34-20-10-9-19(23(33)27(17-32)11-12-27)15-22(20)36(24)18-38-13-14-41(6,7)8/h9-10,15,21,23,35H,11-14,16,18,33H2,1-8H3/t21-,23-,40?/m0/s1
InChIKeyPOOKZSIDMYGFPS-BNZWOFMKSA-N
XLogP6.10
TPSA121.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.84
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(1R)-1-[6-[(S)-amino-(1-cyanocyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-tert-butyl-oxidosulfanium?
The IUPAC name of [[(1R)-1-[6-[(S)-amino-(1-cyanocyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-tert-butyl-oxidosulfanium (CID 175863855) is [[(1R)-1-[6-[(S)-amino-(1-cyanocyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [[(1R)-1-[6-[(S)-amino-(1-cyanocyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-tert-butyl-oxidosulfanium?
The canonical SMILES for [[(1R)-1-[6-[(S)-amino-(1-cyanocyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-tert-butyl-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@@H](COC(C)(C)C(F)(F)F)c1nc2ccc([C@H](N)C3(C#N)CC3)cc2n1COCC[Si](C)(C)C.
What is the InChIKey of [[(1R)-1-[6-[(S)-amino-(1-cyanocyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-tert-butyl-oxidosulfanium?
The InChIKey is POOKZSIDMYGFPS-BNZWOFMKSA-N. The full InChI is InChI=1S/C28H44F3N5O3SSi/c1-25(2,3)40(37)35-21(16-39-26(4,5)28(29,30)31)24-34-20-10-9-19(23(33)27(17-32)11-12-27)15-22(20)36(24)18-38-13-14-41(6,7)8/h9-10,15,21,23,35H,11-14,16,18,33H2,1-8H3/t21-,23-,40?/m0/s1.
What are the key properties of [[(1R)-1-[6-[(S)-amino-(1-cyanocyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-tert-butyl-oxidosulfanium?
[[(1R)-1-[6-[(S)-amino-(1-cyanocyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-tert-butyl-oxidosulfanium has a molecular weight of 615.84 g/mol, XLogP of 6.10, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R)-1-[6-[(S)-amino-(1-cyanocyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 175863855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).