N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-[(4,5-diphenyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide

C64H108N4O8 — CID 70690606

IUPACN-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-[(4,5-diphenyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](Cn2nnc(-c3ccccc3)c2-c2ccccc2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C64H108N4O8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-43-49-57(70)65-54(60(71)55(69)48-42-34-32-30-28-16-14-12-10-8-6-4-2)51-75-64-63(74)62(73)61(72)56(76-64)50-68-59(53-46-40-37-41-47-53)58(66-67-68)52-44-38-36-39-45-52/h36-41,44-47,54-56,60-64,69,71-74H,3-35,42-43,48-51H2,1-2H3,(H,65,70)/t54-,55+,56+,60-,61-,62-,63+,64-/m0/s1
InChIKeyRJAAWPVKQHFJKC-RUKSZLDWSA-N
MW1061.59 g/mol
LogP14.12
Rot. Bonds47

About N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-[(4,5-diphenyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide

N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-[(4,5-diphenyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide (PubChem CID 70690606) has the molecular formula C64H108N4O8 and a molecular weight of 1061.59 g/mol. Its IUPAC name is N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-[(4,5-diphenyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-[(4,5-diphenyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
PubChem CID70690606
Molecular FormulaC64H108N4O8
Molecular Weight1061.59 g/mol
Exact Mass1060.82
IUPAC NameN-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-[(4,5-diphenyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](Cn2nnc(-c3ccccc3)c2-c2ccccc2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C64H108N4O8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-43-49-57(70)65-54(60(71)55(69)48-42-34-32-30-28-16-14-12-10-8-6-4-2)51-75-64-63(74)62(73)61(72)56(76-64)50-68-59(53-46-40-37-41-47-53)58(66-67-68)52-44-38-36-39-45-52/h36-41,44-47,54-56,60-64,69,71-74H,3-35,42-43,48-51H2,1-2H3,(H,65,70)/t54-,55+,56+,60-,61-,62-,63+,64-/m0/s1
InChIKeyRJAAWPVKQHFJKC-RUKSZLDWSA-N
XLogP14.12
TPSA179.42 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds47
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001061.59
LogP ≤ 514.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-[(4,5-diphenyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-[(4,5-diphenyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide?
The IUPAC name of N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-[(4,5-diphenyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide (CID 70690606) is N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-[(4,5-diphenyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide.
What is the SMILES notation for N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-[(4,5-diphenyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide?
The canonical SMILES for N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-[(4,5-diphenyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](Cn2nnc(-c3ccccc3)c2-c2ccccc2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.
What is the InChIKey of N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-[(4,5-diphenyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide?
The InChIKey is RJAAWPVKQHFJKC-RUKSZLDWSA-N. The full InChI is InChI=1S/C64H108N4O8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-43-49-57(70)65-54(60(71)55(69)48-42-34-32-30-28-16-14-12-10-8-6-4-2)51-75-64-63(74)62(73)61(72)56(76-64)50-68-59(53-46-40-37-41-47-53)58(66-67-68)52-44-38-36-39-45-52/h36-41,44-47,54-56,60-64,69,71-74H,3-35,42-43,48-51H2,1-2H3,(H,65,70)/t54-,55+,56+,60-,61-,62-,63+,64-/m0/s1.
What are the key properties of N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-[(4,5-diphenyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide?
N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-[(4,5-diphenyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide has a molecular weight of 1061.59 g/mol, XLogP of 14.12, 47 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-[(4,5-diphenyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide is sourced from PubChem (CID 70690606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).