2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-hydroxypropoxy]-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]acetic acid

C48H83F3N6O23 — CID 167221735

IUPAC2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-hydroxypropoxy]-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]acetic acid
SMILESO=C(O)COCCOCC(=O)NC(COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[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/C48H83F3N6O23/c49-48(50,51)39-25-52-26-40(57-39)56-35-29-80-38(47(66)45(35)64)31-76-22-20-72-18-16-70-14-12-68-10-5-54-42(60)3-7-74-28-34(55-43(61)32-77-23-24-78-33-44(62)63)27-73-6-2-41(59)53-4-9-67-11-13-69-15-17-71-19-21-75-30-37-46(65)36(58)1-8-79-37/h25-26,34-38,41,45-47,53,58-59,64-66H,1-24,27-33H2,(H,54,60)(H,55,61)(H,56,57)(H,62,63)/t34?,35-,36+,37+,38+,41?,45+,46+,47-/m0/s1
InChIKeyPJGCBOUQDLRSKB-CVGWWLSTSA-N
MW1169.20 g/mol
LogP-3.52
Rot. Bonds49

About 2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-hydroxypropoxy]-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]acetic acid

2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-hydroxypropoxy]-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]acetic acid (PubChem CID 167221735) has the molecular formula C48H83F3N6O23 and a molecular weight of 1169.20 g/mol. Its IUPAC name is 2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-hydroxypropoxy]-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]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-hydroxypropoxy]-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]acetic acid
PubChem CID167221735
Molecular FormulaC48H83F3N6O23
Molecular Weight1169.20 g/mol
Exact Mass1168.55
IUPAC Name2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-hydroxypropoxy]-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]acetic acid
SMILESO=C(O)COCCOCC(=O)NC(COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[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/C48H83F3N6O23/c49-48(50,51)39-25-52-26-40(57-39)56-35-29-80-38(47(66)45(35)64)31-76-22-20-72-18-16-70-14-12-68-10-5-54-42(60)3-7-74-28-34(55-43(61)32-77-23-24-78-33-44(62)63)27-73-6-2-41(59)53-4-9-67-11-13-69-15-17-71-19-21-75-30-37-46(65)36(58)1-8-79-37/h25-26,34-38,41,45-47,53,58-59,64-66H,1-24,27-33H2,(H,54,60)(H,55,61)(H,56,57)(H,62,63)/t34?,35-,36+,37+,38+,41?,45+,46+,47-/m0/s1
InChIKeyPJGCBOUQDLRSKB-CVGWWLSTSA-N
XLogP-3.52
TPSA375.71 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds49
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001169.20
LogP ≤ 5-3.52
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-hydroxypropoxy]-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]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-hydroxypropoxy]-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]acetic acid?
The IUPAC name of 2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-hydroxypropoxy]-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]acetic acid (CID 167221735) is 2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-hydroxypropoxy]-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]acetic acid.
What is the SMILES notation for 2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-hydroxypropoxy]-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]acetic acid?
The canonical SMILES for 2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-hydroxypropoxy]-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]acetic acid is O=C(O)COCCOCC(=O)NC(COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[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 2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-hydroxypropoxy]-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]acetic acid?
The InChIKey is PJGCBOUQDLRSKB-CVGWWLSTSA-N. The full InChI is InChI=1S/C48H83F3N6O23/c49-48(50,51)39-25-52-26-40(57-39)56-35-29-80-38(47(66)45(35)64)31-76-22-20-72-18-16-70-14-12-68-10-5-54-42(60)3-7-74-28-34(55-43(61)32-77-23-24-78-33-44(62)63)27-73-6-2-41(59)53-4-9-67-11-13-69-15-17-71-19-21-75-30-37-46(65)36(58)1-8-79-37/h25-26,34-38,41,45-47,53,58-59,64-66H,1-24,27-33H2,(H,54,60)(H,55,61)(H,56,57)(H,62,63)/t34?,35-,36+,37+,38+,41?,45+,46+,47-/m0/s1.
What are the key properties of 2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-hydroxypropoxy]-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]acetic acid?
2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-hydroxypropoxy]-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]acetic acid has a molecular weight of 1169.20 g/mol, XLogP of -3.52, 49 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-hydroxypropoxy]-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]acetic acid is sourced from PubChem (CID 167221735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).