(2S)-10-[tert-butyl(diphenyl)silyl]oxy-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(hydroxyamino)dec-6-yn-1-one

C36H50N2O5SSi — CID 10919379

IUPAC(2S)-10-[tert-butyl(diphenyl)silyl]oxy-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(hydroxyamino)dec-6-yn-1-one
SMILESCC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N(C(=O)[C@H](CCCC#CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NO)[C@H]3C2
InChIInChI=1S/C36H50N2O5SSi/c1-34(2,3)45(29-18-12-10-13-19-29,30-20-14-11-15-21-30)43-25-17-9-7-6-8-16-22-31(37-40)33(39)38-32-26-28-23-24-36(32,35(28,4)5)27-44(38,41)42/h10-15,18-21,28,31-32,37,40H,8-9,16-17,22-27H2,1-5H3/t28-,31-,32-,36-/m0/s1
InChIKeyMBSYIRJQQINIHN-LBVKVRBWSA-N
MW650.96 g/mol
LogP5.23
Rot. Bonds11

About (2S)-10-[tert-butyl(diphenyl)silyl]oxy-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(hydroxyamino)dec-6-yn-1-one

(2S)-10-[tert-butyl(diphenyl)silyl]oxy-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(hydroxyamino)dec-6-yn-1-one (PubChem CID 10919379) has the molecular formula C36H50N2O5SSi and a molecular weight of 650.96 g/mol. Its IUPAC name is (2S)-10-[tert-butyl(diphenyl)silyl]oxy-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(hydroxyamino)dec-6-yn-1-one.

Molecular Properties

Compound Name(2S)-10-[tert-butyl(diphenyl)silyl]oxy-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(hydroxyamino)dec-6-yn-1-one
PubChem CID10919379
Molecular FormulaC36H50N2O5SSi
Molecular Weight650.96 g/mol
Exact Mass650.32
IUPAC Name(2S)-10-[tert-butyl(diphenyl)silyl]oxy-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(hydroxyamino)dec-6-yn-1-one
SMILESCC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N(C(=O)[C@H](CCCC#CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NO)[C@H]3C2
InChIInChI=1S/C36H50N2O5SSi/c1-34(2,3)45(29-18-12-10-13-19-29,30-20-14-11-15-21-30)43-25-17-9-7-6-8-16-22-31(37-40)33(39)38-32-26-28-23-24-36(32,35(28,4)5)27-44(38,41)42/h10-15,18-21,28,31-32,37,40H,8-9,16-17,22-27H2,1-5H3/t28-,31-,32-,36-/m0/s1
InChIKeyMBSYIRJQQINIHN-LBVKVRBWSA-N
XLogP5.23
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.96
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-10-[tert-butyl(diphenyl)silyl]oxy-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(hydroxyamino)dec-6-yn-1-one?
The IUPAC name of (2S)-10-[tert-butyl(diphenyl)silyl]oxy-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(hydroxyamino)dec-6-yn-1-one (CID 10919379) is (2S)-10-[tert-butyl(diphenyl)silyl]oxy-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(hydroxyamino)dec-6-yn-1-one.
What is the SMILES notation for (2S)-10-[tert-butyl(diphenyl)silyl]oxy-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(hydroxyamino)dec-6-yn-1-one?
The canonical SMILES for (2S)-10-[tert-butyl(diphenyl)silyl]oxy-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(hydroxyamino)dec-6-yn-1-one is CC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N(C(=O)[C@H](CCCC#CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NO)[C@H]3C2.
What is the InChIKey of (2S)-10-[tert-butyl(diphenyl)silyl]oxy-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(hydroxyamino)dec-6-yn-1-one?
The InChIKey is MBSYIRJQQINIHN-LBVKVRBWSA-N. The full InChI is InChI=1S/C36H50N2O5SSi/c1-34(2,3)45(29-18-12-10-13-19-29,30-20-14-11-15-21-30)43-25-17-9-7-6-8-16-22-31(37-40)33(39)38-32-26-28-23-24-36(32,35(28,4)5)27-44(38,41)42/h10-15,18-21,28,31-32,37,40H,8-9,16-17,22-27H2,1-5H3/t28-,31-,32-,36-/m0/s1.
What are the key properties of (2S)-10-[tert-butyl(diphenyl)silyl]oxy-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(hydroxyamino)dec-6-yn-1-one?
(2S)-10-[tert-butyl(diphenyl)silyl]oxy-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(hydroxyamino)dec-6-yn-1-one has a molecular weight of 650.96 g/mol, XLogP of 5.23, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-10-[tert-butyl(diphenyl)silyl]oxy-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(hydroxyamino)dec-6-yn-1-one is sourced from PubChem (CID 10919379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).