N-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[2-[[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]acetyl]amino]propoxy]propanamide

C51H87F3N6O23 — CID 167221301

IUPACN-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[2-[[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]acetyl]amino]propoxy]propanamide
SMILESCC(=O)COCCOCCOCC(=O)NC(COCCC(=O)NCCOCCOCCOCCOCC1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)COCCC(=O)NCCOCCOCCOCCOC[C@H]1OCC[C@@H](O)[C@H]1O
InChIInChI=1S/C51H87F3N6O23/c1-37(61)30-78-24-20-75-23-27-81-36-47(65)58-38(31-76-7-3-45(63)56-5-10-69-12-14-71-16-18-73-21-25-79-34-41-49(67)40(62)2-9-82-41)32-77-8-4-46(64)57-6-11-70-13-15-72-17-19-74-22-26-80-35-42-50(68)48(66)39(33-83-42)59-44-29-55-28-43(60-44)51(52,53)54/h28-29,38-42,48-50,62,66-68H,2-27,30-36H2,1H3,(H,56,63)(H,57,64)(H,58,65)(H,59,60)/t38?,39-,40+,41+,42?,48+,49+,50-/m0/s1
InChIKeyDSQSKJZZJPJBBW-SSOWQRCBSA-N
MW1209.27 g/mol
LogP-2.79
Rot. Bonds51

About N-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[2-[[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]acetyl]amino]propoxy]propanamide

N-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[2-[[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]acetyl]amino]propoxy]propanamide (PubChem CID 167221301) has the molecular formula C51H87F3N6O23 and a molecular weight of 1209.27 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[2-[[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]acetyl]amino]propoxy]propanamide.

Molecular Properties

Compound NameN-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[2-[[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]acetyl]amino]propoxy]propanamide
PubChem CID167221301
Molecular FormulaC51H87F3N6O23
Molecular Weight1209.27 g/mol
Exact Mass1208.58
IUPAC NameN-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[2-[[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]acetyl]amino]propoxy]propanamide
SMILESCC(=O)COCCOCCOCC(=O)NC(COCCC(=O)NCCOCCOCCOCCOCC1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)COCCC(=O)NCCOCCOCCOCCOC[C@H]1OCC[C@@H](O)[C@H]1O
InChIInChI=1S/C51H87F3N6O23/c1-37(61)30-78-24-20-75-23-27-81-36-47(65)58-38(31-76-7-3-45(63)56-5-10-69-12-14-71-16-18-73-21-25-79-34-41-49(67)40(62)2-9-82-41)32-77-8-4-46(64)57-6-11-70-13-15-72-17-19-74-22-26-80-35-42-50(68)48(66)39(33-83-42)59-44-29-55-28-43(60-44)51(52,53)54/h28-29,38-42,48-50,62,66-68H,2-27,30-36H2,1H3,(H,56,63)(H,57,64)(H,58,65)(H,59,60)/t38?,39-,40+,41+,42?,48+,49+,50-/m0/s1
InChIKeyDSQSKJZZJPJBBW-SSOWQRCBSA-N
XLogP-2.79
TPSA361.55 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds51
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001209.27
LogP ≤ 5-2.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze N-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[2-[[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]acetyl]amino]propoxy]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[2-[[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]acetyl]amino]propoxy]propanamide?
The IUPAC name of N-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[2-[[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]acetyl]amino]propoxy]propanamide (CID 167221301) is N-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[2-[[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]acetyl]amino]propoxy]propanamide.
What is the SMILES notation for N-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[2-[[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]acetyl]amino]propoxy]propanamide?
The canonical SMILES for N-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[2-[[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]acetyl]amino]propoxy]propanamide is CC(=O)COCCOCCOCC(=O)NC(COCCC(=O)NCCOCCOCCOCCOCC1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)COCCC(=O)NCCOCCOCCOCCOC[C@H]1OCC[C@@H](O)[C@H]1O.
What is the InChIKey of N-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[2-[[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]acetyl]amino]propoxy]propanamide?
The InChIKey is DSQSKJZZJPJBBW-SSOWQRCBSA-N. The full InChI is InChI=1S/C51H87F3N6O23/c1-37(61)30-78-24-20-75-23-27-81-36-47(65)58-38(31-76-7-3-45(63)56-5-10-69-12-14-71-16-18-73-21-25-79-34-41-49(67)40(62)2-9-82-41)32-77-8-4-46(64)57-6-11-70-13-15-72-17-19-74-22-26-80-35-42-50(68)48(66)39(33-83-42)59-44-29-55-28-43(60-44)51(52,53)54/h28-29,38-42,48-50,62,66-68H,2-27,30-36H2,1H3,(H,56,63)(H,57,64)(H,58,65)(H,59,60)/t38?,39-,40+,41+,42?,48+,49+,50-/m0/s1.
What are the key properties of N-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[2-[[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]acetyl]amino]propoxy]propanamide?
N-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[2-[[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]acetyl]amino]propoxy]propanamide has a molecular weight of 1209.27 g/mol, XLogP of -2.79, 51 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[2-[[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]acetyl]amino]propoxy]propanamide is sourced from PubChem (CID 167221301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).