[[(1S)-1-[6-[(R)-amino(cyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(1R)-3,3-difluorocyclopentyl]ethyl]amino]-tert-butyl-oxidosulfanium

C28H46F2N4O2SSi — CID 175873585

IUPAC[[(1S)-1-[6-[(R)-amino(cyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(1R)-3,3-difluorocyclopentyl]ethyl]amino]-tert-butyl-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@@H](C[C@H]1CCC(F)(F)C1)c1nc2ccc([C@H](N)C3CC3)cc2n1COCC[Si](C)(C)C
InChIInChI=1S/C28H46F2N4O2SSi/c1-27(2,3)37(35)33-23(15-19-11-12-28(29,30)17-19)26-32-22-10-9-21(25(31)20-7-8-20)16-24(22)34(26)18-36-13-14-38(4,5)6/h9-10,16,19-20,23,25,33H,7-8,11-15,17-18,31H2,1-6H3/t19-,23+,25-,37?/m1/s1
InChIKeyHFFCBTJCZXBWAO-PTQFTKBRSA-N
MW568.85 g/mol
LogP6.68
Rot. Bonds12

About [[(1S)-1-[6-[(R)-amino(cyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(1R)-3,3-difluorocyclopentyl]ethyl]amino]-tert-butyl-oxidosulfanium

[[(1S)-1-[6-[(R)-amino(cyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(1R)-3,3-difluorocyclopentyl]ethyl]amino]-tert-butyl-oxidosulfanium (PubChem CID 175873585) has the molecular formula C28H46F2N4O2SSi and a molecular weight of 568.85 g/mol. Its IUPAC name is [[(1S)-1-[6-[(R)-amino(cyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(1R)-3,3-difluorocyclopentyl]ethyl]amino]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[[(1S)-1-[6-[(R)-amino(cyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(1R)-3,3-difluorocyclopentyl]ethyl]amino]-tert-butyl-oxidosulfanium
PubChem CID175873585
Molecular FormulaC28H46F2N4O2SSi
Molecular Weight568.85 g/mol
Exact Mass568.31
IUPAC Name[[(1S)-1-[6-[(R)-amino(cyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(1R)-3,3-difluorocyclopentyl]ethyl]amino]-tert-butyl-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@@H](C[C@H]1CCC(F)(F)C1)c1nc2ccc([C@H](N)C3CC3)cc2n1COCC[Si](C)(C)C
InChIInChI=1S/C28H46F2N4O2SSi/c1-27(2,3)37(35)33-23(15-19-11-12-28(29,30)17-19)26-32-22-10-9-21(25(31)20-7-8-20)16-24(22)34(26)18-36-13-14-38(4,5)6/h9-10,16,19-20,23,25,33H,7-8,11-15,17-18,31H2,1-6H3/t19-,23+,25-,37?/m1/s1
InChIKeyHFFCBTJCZXBWAO-PTQFTKBRSA-N
XLogP6.68
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.85
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [[(1S)-1-[6-[(R)-amino(cyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(1R)-3,3-difluorocyclopentyl]ethyl]amino]-tert-butyl-oxidosulfanium?
The IUPAC name of [[(1S)-1-[6-[(R)-amino(cyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(1R)-3,3-difluorocyclopentyl]ethyl]amino]-tert-butyl-oxidosulfanium (CID 175873585) is [[(1S)-1-[6-[(R)-amino(cyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(1R)-3,3-difluorocyclopentyl]ethyl]amino]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [[(1S)-1-[6-[(R)-amino(cyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(1R)-3,3-difluorocyclopentyl]ethyl]amino]-tert-butyl-oxidosulfanium?
The canonical SMILES for [[(1S)-1-[6-[(R)-amino(cyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(1R)-3,3-difluorocyclopentyl]ethyl]amino]-tert-butyl-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@@H](C[C@H]1CCC(F)(F)C1)c1nc2ccc([C@H](N)C3CC3)cc2n1COCC[Si](C)(C)C.
What is the InChIKey of [[(1S)-1-[6-[(R)-amino(cyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(1R)-3,3-difluorocyclopentyl]ethyl]amino]-tert-butyl-oxidosulfanium?
The InChIKey is HFFCBTJCZXBWAO-PTQFTKBRSA-N. The full InChI is InChI=1S/C28H46F2N4O2SSi/c1-27(2,3)37(35)33-23(15-19-11-12-28(29,30)17-19)26-32-22-10-9-21(25(31)20-7-8-20)16-24(22)34(26)18-36-13-14-38(4,5)6/h9-10,16,19-20,23,25,33H,7-8,11-15,17-18,31H2,1-6H3/t19-,23+,25-,37?/m1/s1.
What are the key properties of [[(1S)-1-[6-[(R)-amino(cyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(1R)-3,3-difluorocyclopentyl]ethyl]amino]-tert-butyl-oxidosulfanium?
[[(1S)-1-[6-[(R)-amino(cyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(1R)-3,3-difluorocyclopentyl]ethyl]amino]-tert-butyl-oxidosulfanium has a molecular weight of 568.85 g/mol, XLogP of 6.68, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S)-1-[6-[(R)-amino(cyclopropyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(1R)-3,3-difluorocyclopentyl]ethyl]amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 175873585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).