2-[2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid

C50H85F3N6O24 — CID 167221734

IUPAC2-[2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOCCOCC(=O)NC(COCCC(=O)NCCOCCOCCOCCOCC1OCC[C@@H](O)[C@H]1O)COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C50H85F3N6O24/c51-50(52,53)41-27-54-28-42(59-41)58-37-31-83-40(49(68)47(37)66)33-79-24-20-74-18-16-72-14-12-70-10-5-56-44(62)3-7-77-30-36(57-45(63)34-80-25-21-75-22-26-81-35-46(64)65)29-76-6-2-43(61)55-4-9-69-11-13-71-15-17-73-19-23-78-32-39-48(67)38(60)1-8-82-39/h27-28,36-40,47-49,60,66-68H,1-26,29-35H2,(H,55,61)(H,56,62)(H,57,63)(H,58,59)(H,64,65)/t36?,37-,38+,39?,40+,47+,48+,49-/m0/s1
InChIKeyUQFFZTAOIKJOOE-ONNQUQKASA-N
MW1211.24 g/mol
LogP-3.30
Rot. Bonds51

About 2-[2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid

2-[2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 167221734) has the molecular formula C50H85F3N6O24 and a molecular weight of 1211.24 g/mol. Its IUPAC name is 2-[2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid
PubChem CID167221734
Molecular FormulaC50H85F3N6O24
Molecular Weight1211.24 g/mol
Exact Mass1210.56
IUPAC Name2-[2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOCCOCC(=O)NC(COCCC(=O)NCCOCCOCCOCCOCC1OCC[C@@H](O)[C@H]1O)COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C50H85F3N6O24/c51-50(52,53)41-27-54-28-42(59-41)58-37-31-83-40(49(68)47(37)66)33-79-24-20-74-18-16-72-14-12-70-10-5-56-44(62)3-7-77-30-36(57-45(63)34-80-25-21-75-22-26-81-35-46(64)65)29-76-6-2-43(61)55-4-9-69-11-13-71-15-17-73-19-23-78-32-39-48(67)38(60)1-8-82-39/h27-28,36-40,47-49,60,66-68H,1-26,29-35H2,(H,55,61)(H,56,62)(H,57,63)(H,58,59)(H,64,65)/t36?,37-,38+,39?,40+,47+,48+,49-/m0/s1
InChIKeyUQFFZTAOIKJOOE-ONNQUQKASA-N
XLogP-3.30
TPSA381.78 Ų
H-Bond Donors9
H-Bond Acceptors26
Rotatable Bonds51
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001211.24
LogP ≤ 5-3.30
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid (CID 167221734) is 2-[2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid is O=C(O)COCCOCCOCC(=O)NC(COCCC(=O)NCCOCCOCCOCCOCC1OCC[C@@H](O)[C@H]1O)COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid?
The InChIKey is UQFFZTAOIKJOOE-ONNQUQKASA-N. The full InChI is InChI=1S/C50H85F3N6O24/c51-50(52,53)41-27-54-28-42(59-41)58-37-31-83-40(49(68)47(37)66)33-79-24-20-74-18-16-72-14-12-70-10-5-56-44(62)3-7-77-30-36(57-45(63)34-80-25-21-75-22-26-81-35-46(64)65)29-76-6-2-43(61)55-4-9-69-11-13-71-15-17-73-19-23-78-32-39-48(67)38(60)1-8-82-39/h27-28,36-40,47-49,60,66-68H,1-26,29-35H2,(H,55,61)(H,56,62)(H,57,63)(H,58,59)(H,64,65)/t36?,37-,38+,39?,40+,47+,48+,49-/m0/s1.
What are the key properties of 2-[2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid?
2-[2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 1211.24 g/mol, XLogP of -3.30, 51 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 167221734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).