N-[[(2R,3R,4S,5S)-5-[[(2R,3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-octoxyoxolan-2-yl]methoxy]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methyl]benzamide

C49H95NO9Si4 — CID 508220

IUPACN-[[(2R,3R,4S,5S)-5-[[(2R,3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-octoxyoxolan-2-yl]methoxy]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methyl]benzamide
SMILESCCCCCCCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CNC(=O)c3ccccc3)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C49H95NO9Si4/c1-22-23-24-25-26-30-33-52-44-42(59-63(20,21)49(11,12)13)40(57-61(16,17)47(5,6)7)38(55-44)35-53-45-41(58-62(18,19)48(8,9)10)39(56-60(14,15)46(2,3)4)37(54-45)34-50-43(51)36-31-28-27-29-32-36/h27-29,31-32,37-42,44-45H,22-26,30,33-35H2,1-21H3,(H,50,51)/t37-,38-,39-,40-,41+,42+,44+,45+/m1/s1
InChIKeyMYAVZBFQXWBJFZ-KMRINWKTSA-N
MW954.64 g/mol
LogP12.82
Rot. Bonds22

About N-[[(2R,3R,4S,5S)-5-[[(2R,3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-octoxyoxolan-2-yl]methoxy]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methyl]benzamide

N-[[(2R,3R,4S,5S)-5-[[(2R,3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-octoxyoxolan-2-yl]methoxy]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methyl]benzamide (PubChem CID 508220) has the molecular formula C49H95NO9Si4 and a molecular weight of 954.64 g/mol. Its IUPAC name is N-[[(2R,3R,4S,5S)-5-[[(2R,3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-octoxyoxolan-2-yl]methoxy]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(2R,3R,4S,5S)-5-[[(2R,3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-octoxyoxolan-2-yl]methoxy]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methyl]benzamide
PubChem CID508220
Molecular FormulaC49H95NO9Si4
Molecular Weight954.64 g/mol
Exact Mass953.61
IUPAC NameN-[[(2R,3R,4S,5S)-5-[[(2R,3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-octoxyoxolan-2-yl]methoxy]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methyl]benzamide
SMILESCCCCCCCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CNC(=O)c3ccccc3)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C49H95NO9Si4/c1-22-23-24-25-26-30-33-52-44-42(59-63(20,21)49(11,12)13)40(57-61(16,17)47(5,6)7)38(55-44)35-53-45-41(58-62(18,19)48(8,9)10)39(56-60(14,15)46(2,3)4)37(54-45)34-50-43(51)36-31-28-27-29-32-36/h27-29,31-32,37-42,44-45H,22-26,30,33-35H2,1-21H3,(H,50,51)/t37-,38-,39-,40-,41+,42+,44+,45+/m1/s1
InChIKeyMYAVZBFQXWBJFZ-KMRINWKTSA-N
XLogP12.82
TPSA102.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.64
LogP ≤ 512.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 N-[[(2R,3R,4S,5S)-5-[[(2R,3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-octoxyoxolan-2-yl]methoxy]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methyl]benzamide?
The IUPAC name of N-[[(2R,3R,4S,5S)-5-[[(2R,3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-octoxyoxolan-2-yl]methoxy]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methyl]benzamide (CID 508220) is N-[[(2R,3R,4S,5S)-5-[[(2R,3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-octoxyoxolan-2-yl]methoxy]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for N-[[(2R,3R,4S,5S)-5-[[(2R,3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-octoxyoxolan-2-yl]methoxy]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methyl]benzamide?
The canonical SMILES for N-[[(2R,3R,4S,5S)-5-[[(2R,3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-octoxyoxolan-2-yl]methoxy]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methyl]benzamide is CCCCCCCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CNC(=O)c3ccccc3)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of N-[[(2R,3R,4S,5S)-5-[[(2R,3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-octoxyoxolan-2-yl]methoxy]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methyl]benzamide?
The InChIKey is MYAVZBFQXWBJFZ-KMRINWKTSA-N. The full InChI is InChI=1S/C49H95NO9Si4/c1-22-23-24-25-26-30-33-52-44-42(59-63(20,21)49(11,12)13)40(57-61(16,17)47(5,6)7)38(55-44)35-53-45-41(58-62(18,19)48(8,9)10)39(56-60(14,15)46(2,3)4)37(54-45)34-50-43(51)36-31-28-27-29-32-36/h27-29,31-32,37-42,44-45H,22-26,30,33-35H2,1-21H3,(H,50,51)/t37-,38-,39-,40-,41+,42+,44+,45+/m1/s1.
What are the key properties of N-[[(2R,3R,4S,5S)-5-[[(2R,3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-octoxyoxolan-2-yl]methoxy]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methyl]benzamide?
N-[[(2R,3R,4S,5S)-5-[[(2R,3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-octoxyoxolan-2-yl]methoxy]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methyl]benzamide has a molecular weight of 954.64 g/mol, XLogP of 12.82, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4S,5S)-5-[[(2R,3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-octoxyoxolan-2-yl]methoxy]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 508220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).