tert-butyl N-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-(4-methylphenyl)sulfonyl-4-oxo-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate

C55H89NO7SSi2 — CID 10975111

IUPACtert-butyl N-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-(4-methylphenyl)sulfonyl-4-oxo-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate
SMILESCCCCCCCCCCCCCC(C(=O)[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C55H89NO7SSi2/c1-15-16-17-18-19-20-21-22-23-24-31-36-50(64(59,60)46-39-37-45(8)38-40-46)51(57)52(63-66(55(12,13)14,47-32-27-25-28-33-47)48-34-29-26-30-35-48)49(56-53(58)62-54(9,10)11)41-61-65(42(2)3,43(4)5)44(6)7/h25-30,32-35,37-40,42-44,49-50,52H,15-24,31,36,41H2,1-14H3,(H,56,58)/t49-,50?,52-/m0/s1
InChIKeyUJSNHLWZJNKYJL-JFYSWDIQSA-N
MW964.56 g/mol
LogP13.44
Rot. Bonds28

About tert-butyl N-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-(4-methylphenyl)sulfonyl-4-oxo-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate

tert-butyl N-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-(4-methylphenyl)sulfonyl-4-oxo-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate (PubChem CID 10975111) has the molecular formula C55H89NO7SSi2 and a molecular weight of 964.56 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-(4-methylphenyl)sulfonyl-4-oxo-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-(4-methylphenyl)sulfonyl-4-oxo-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate
PubChem CID10975111
Molecular FormulaC55H89NO7SSi2
Molecular Weight964.56 g/mol
Exact Mass963.59
IUPAC Nametert-butyl N-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-(4-methylphenyl)sulfonyl-4-oxo-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate
SMILESCCCCCCCCCCCCCC(C(=O)[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C55H89NO7SSi2/c1-15-16-17-18-19-20-21-22-23-24-31-36-50(64(59,60)46-39-37-45(8)38-40-46)51(57)52(63-66(55(12,13)14,47-32-27-25-28-33-47)48-34-29-26-30-35-48)49(56-53(58)62-54(9,10)11)41-61-65(42(2)3,43(4)5)44(6)7/h25-30,32-35,37-40,42-44,49-50,52H,15-24,31,36,41H2,1-14H3,(H,56,58)/t49-,50?,52-/m0/s1
InChIKeyUJSNHLWZJNKYJL-JFYSWDIQSA-N
XLogP13.44
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.56
LogP ≤ 513.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-(4-methylphenyl)sulfonyl-4-oxo-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-(4-methylphenyl)sulfonyl-4-oxo-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate (CID 10975111) is tert-butyl N-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-(4-methylphenyl)sulfonyl-4-oxo-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-(4-methylphenyl)sulfonyl-4-oxo-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-(4-methylphenyl)sulfonyl-4-oxo-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate is CCCCCCCCCCCCCC(C(=O)[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl N-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-(4-methylphenyl)sulfonyl-4-oxo-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate?
The InChIKey is UJSNHLWZJNKYJL-JFYSWDIQSA-N. The full InChI is InChI=1S/C55H89NO7SSi2/c1-15-16-17-18-19-20-21-22-23-24-31-36-50(64(59,60)46-39-37-45(8)38-40-46)51(57)52(63-66(55(12,13)14,47-32-27-25-28-33-47)48-34-29-26-30-35-48)49(56-53(58)62-54(9,10)11)41-61-65(42(2)3,43(4)5)44(6)7/h25-30,32-35,37-40,42-44,49-50,52H,15-24,31,36,41H2,1-14H3,(H,56,58)/t49-,50?,52-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-(4-methylphenyl)sulfonyl-4-oxo-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-(4-methylphenyl)sulfonyl-4-oxo-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate has a molecular weight of 964.56 g/mol, XLogP of 13.44, 28 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-(4-methylphenyl)sulfonyl-4-oxo-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate is sourced from PubChem (CID 10975111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).