[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(2R)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate

C43H54N2O11SSi — CID 138983855

IUPAC[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(2R)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
SMILESCC1(C)O[C@H]([C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OS(C)(=O)=O)[C@H](C[C@H](CO)N(NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)O1
InChIInChI=1S/C43H54N2O11SSi/c1-42(2,3)58(35-23-15-9-16-24-35,36-25-17-10-18-26-36)53-31-38(56-57(6,49)50)39-37(54-43(4,5)55-39)27-34(28-46)45(41(48)52-30-33-21-13-8-14-22-33)44-40(47)51-29-32-19-11-7-12-20-32/h7-26,34,37-39,46H,27-31H2,1-6H3,(H,44,47)/t34-,37+,38-,39+/m1/s1
InChIKeyODVHVXQVVFDDJR-YLCCWIEKSA-N
MW835.06 g/mol
LogP5.66
Rot. Bonds16

About [(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(2R)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate

[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(2R)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate (PubChem CID 138983855) has the molecular formula C43H54N2O11SSi and a molecular weight of 835.06 g/mol. Its IUPAC name is [(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(2R)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate.

Molecular Properties

Compound Name[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(2R)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
PubChem CID138983855
Molecular FormulaC43H54N2O11SSi
Molecular Weight835.06 g/mol
Exact Mass834.32
IUPAC Name[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(2R)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
SMILESCC1(C)O[C@H]([C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OS(C)(=O)=O)[C@H](C[C@H](CO)N(NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)O1
InChIInChI=1S/C43H54N2O11SSi/c1-42(2,3)58(35-23-15-9-16-24-35,36-25-17-10-18-26-36)53-31-38(56-57(6,49)50)39-37(54-43(4,5)55-39)27-34(28-46)45(41(48)52-30-33-21-13-8-14-22-33)44-40(47)51-29-32-19-11-7-12-20-32/h7-26,34,37-39,46H,27-31H2,1-6H3,(H,44,47)/t34-,37+,38-,39+/m1/s1
InChIKeyODVHVXQVVFDDJR-YLCCWIEKSA-N
XLogP5.66
TPSA159.16 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.06
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(2R)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate with MolForge

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Related Compounds

[(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
CID 56926662
[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(1S)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
CID 138983853
[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(1R)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
CID 138983854
[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(2S)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
CID 138983856
[(2R)-2-[(4S,5S)-5-[(1S)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate
CID 138983858
[(2R)-2-[(4S,5S)-5-[(1R)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate
CID 138983859
[(2R)-2-[(4S,5S)-5-[(2R)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate
CID 138983860
[(2R)-2-[(4S,5S)-5-[(2S)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate
CID 138983861
benzyl N-[(1S)-2-hydroxy-1-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-N-(phenylmethoxycarbonylamino)carbamate
CID 138983862
benzyl N-[(1R)-2-hydroxy-1-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-N-(phenylmethoxycarbonylamino)carbamate
CID 138983863
benzyl N-[(2R)-1-hydroxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 138983866
benzyl N-[(2S)-1-hydroxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 138983867

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(2R)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate?
The IUPAC name of [(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(2R)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate (CID 138983855) is [(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(2R)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate.
What is the SMILES notation for [(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(2R)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate?
The canonical SMILES for [(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(2R)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate is CC1(C)O[C@H]([C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OS(C)(=O)=O)[C@H](C[C@H](CO)N(NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)O1.
What is the InChIKey of [(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(2R)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate?
The InChIKey is ODVHVXQVVFDDJR-YLCCWIEKSA-N. The full InChI is InChI=1S/C43H54N2O11SSi/c1-42(2,3)58(35-23-15-9-16-24-35,36-25-17-10-18-26-36)53-31-38(56-57(6,49)50)39-37(54-43(4,5)55-39)27-34(28-46)45(41(48)52-30-33-21-13-8-14-22-33)44-40(47)51-29-32-19-11-7-12-20-32/h7-26,34,37-39,46H,27-31H2,1-6H3,(H,44,47)/t34-,37+,38-,39+/m1/s1.
What are the key properties of [(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(2R)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate?
[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(2R)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate has a molecular weight of 835.06 g/mol, XLogP of 5.66, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(2R)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate is sourced from PubChem (CID 138983855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).