(2S,5S,8S)-1,4-dibenzyl-7-[2-[(2S,5S,8S)-4,7-dibenzyl-2,5,8-triethyl-1,4,7-triazonan-1-yl]ethyl]-2,5,8-triethyl-1,4,7-triazonane

C54H80N6 — CID 171735293

IUPAC(2S,5S,8S)-1,4-dibenzyl-7-[2-[(2S,5S,8S)-4,7-dibenzyl-2,5,8-triethyl-1,4,7-triazonan-1-yl]ethyl]-2,5,8-triethyl-1,4,7-triazonane
SMILESCC[C@H]1CN(Cc2ccccc2)[C@@H](CC)CN(Cc2ccccc2)[C@@H](CC)CN1CCN1C[C@H](CC)N(Cc2ccccc2)C[C@H](CC)N(Cc2ccccc2)C[C@@H]1CC
InChIInChI=1S/C54H80N6/c1-7-49-41-57(35-45-25-17-13-18-26-45)53(11-5)43-59(37-47-29-21-15-22-30-47)51(9-3)39-55(49)33-34-56-40-52(10-4)60(38-48-31-23-16-24-32-48)44-54(12-6)58(42-50(56)8-2)36-46-27-19-14-20-28-46/h13-32,49-54H,7-12,33-44H2,1-6H3/t49-,50-,51-,52-,53-,54-/m0/s1
InChIKeyGQYSCADLWSDDQU-ZOPNQXNNSA-N
MW813.28 g/mol
LogP10.30
Rot. Bonds17

About (2S,5S,8S)-1,4-dibenzyl-7-[2-[(2S,5S,8S)-4,7-dibenzyl-2,5,8-triethyl-1,4,7-triazonan-1-yl]ethyl]-2,5,8-triethyl-1,4,7-triazonane

(2S,5S,8S)-1,4-dibenzyl-7-[2-[(2S,5S,8S)-4,7-dibenzyl-2,5,8-triethyl-1,4,7-triazonan-1-yl]ethyl]-2,5,8-triethyl-1,4,7-triazonane (PubChem CID 171735293) has the molecular formula C54H80N6 and a molecular weight of 813.28 g/mol. Its IUPAC name is (2S,5S,8S)-1,4-dibenzyl-7-[2-[(2S,5S,8S)-4,7-dibenzyl-2,5,8-triethyl-1,4,7-triazonan-1-yl]ethyl]-2,5,8-triethyl-1,4,7-triazonane.

Molecular Properties

Compound Name(2S,5S,8S)-1,4-dibenzyl-7-[2-[(2S,5S,8S)-4,7-dibenzyl-2,5,8-triethyl-1,4,7-triazonan-1-yl]ethyl]-2,5,8-triethyl-1,4,7-triazonane
PubChem CID171735293
Molecular FormulaC54H80N6
Molecular Weight813.28 g/mol
Exact Mass812.64
IUPAC Name(2S,5S,8S)-1,4-dibenzyl-7-[2-[(2S,5S,8S)-4,7-dibenzyl-2,5,8-triethyl-1,4,7-triazonan-1-yl]ethyl]-2,5,8-triethyl-1,4,7-triazonane
SMILESCC[C@H]1CN(Cc2ccccc2)[C@@H](CC)CN(Cc2ccccc2)[C@@H](CC)CN1CCN1C[C@H](CC)N(Cc2ccccc2)C[C@H](CC)N(Cc2ccccc2)C[C@@H]1CC
InChIInChI=1S/C54H80N6/c1-7-49-41-57(35-45-25-17-13-18-26-45)53(11-5)43-59(37-47-29-21-15-22-30-47)51(9-3)39-55(49)33-34-56-40-52(10-4)60(38-48-31-23-16-24-32-48)44-54(12-6)58(42-50(56)8-2)36-46-27-19-14-20-28-46/h13-32,49-54H,7-12,33-44H2,1-6H3/t49-,50-,51-,52-,53-,54-/m0/s1
InChIKeyGQYSCADLWSDDQU-ZOPNQXNNSA-N
XLogP10.30
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.28
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,5S,8S)-1,4-dibenzyl-7-[2-[(2S,5S,8S)-4,7-dibenzyl-2,5,8-triethyl-1,4,7-triazonan-1-yl]ethyl]-2,5,8-triethyl-1,4,7-triazonane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S)-1,4-dibenzyl-7-[2-[(2S,5S,8S)-4,7-dibenzyl-2,5,8-triethyl-1,4,7-triazonan-1-yl]ethyl]-2,5,8-triethyl-1,4,7-triazonane?
The IUPAC name of (2S,5S,8S)-1,4-dibenzyl-7-[2-[(2S,5S,8S)-4,7-dibenzyl-2,5,8-triethyl-1,4,7-triazonan-1-yl]ethyl]-2,5,8-triethyl-1,4,7-triazonane (CID 171735293) is (2S,5S,8S)-1,4-dibenzyl-7-[2-[(2S,5S,8S)-4,7-dibenzyl-2,5,8-triethyl-1,4,7-triazonan-1-yl]ethyl]-2,5,8-triethyl-1,4,7-triazonane.
What is the SMILES notation for (2S,5S,8S)-1,4-dibenzyl-7-[2-[(2S,5S,8S)-4,7-dibenzyl-2,5,8-triethyl-1,4,7-triazonan-1-yl]ethyl]-2,5,8-triethyl-1,4,7-triazonane?
The canonical SMILES for (2S,5S,8S)-1,4-dibenzyl-7-[2-[(2S,5S,8S)-4,7-dibenzyl-2,5,8-triethyl-1,4,7-triazonan-1-yl]ethyl]-2,5,8-triethyl-1,4,7-triazonane is CC[C@H]1CN(Cc2ccccc2)[C@@H](CC)CN(Cc2ccccc2)[C@@H](CC)CN1CCN1C[C@H](CC)N(Cc2ccccc2)C[C@H](CC)N(Cc2ccccc2)C[C@@H]1CC.
What is the InChIKey of (2S,5S,8S)-1,4-dibenzyl-7-[2-[(2S,5S,8S)-4,7-dibenzyl-2,5,8-triethyl-1,4,7-triazonan-1-yl]ethyl]-2,5,8-triethyl-1,4,7-triazonane?
The InChIKey is GQYSCADLWSDDQU-ZOPNQXNNSA-N. The full InChI is InChI=1S/C54H80N6/c1-7-49-41-57(35-45-25-17-13-18-26-45)53(11-5)43-59(37-47-29-21-15-22-30-47)51(9-3)39-55(49)33-34-56-40-52(10-4)60(38-48-31-23-16-24-32-48)44-54(12-6)58(42-50(56)8-2)36-46-27-19-14-20-28-46/h13-32,49-54H,7-12,33-44H2,1-6H3/t49-,50-,51-,52-,53-,54-/m0/s1.
What are the key properties of (2S,5S,8S)-1,4-dibenzyl-7-[2-[(2S,5S,8S)-4,7-dibenzyl-2,5,8-triethyl-1,4,7-triazonan-1-yl]ethyl]-2,5,8-triethyl-1,4,7-triazonane?
(2S,5S,8S)-1,4-dibenzyl-7-[2-[(2S,5S,8S)-4,7-dibenzyl-2,5,8-triethyl-1,4,7-triazonan-1-yl]ethyl]-2,5,8-triethyl-1,4,7-triazonane has a molecular weight of 813.28 g/mol, XLogP of 10.30, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S)-1,4-dibenzyl-7-[2-[(2S,5S,8S)-4,7-dibenzyl-2,5,8-triethyl-1,4,7-triazonan-1-yl]ethyl]-2,5,8-triethyl-1,4,7-triazonane is sourced from PubChem (CID 171735293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).