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-[[(2R,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-(2,3-dimethylbutan-2-ylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide

C56H100F3N7O22 — CID 167221297

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-[[(2R,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-(2,3-dimethylbutan-2-ylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide
SMILESCC(C)C(C)(C)NCCOCCOCCOCC(=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/C56H100F3N7O22/c1-41(2)55(3,4)63-10-16-76-19-22-79-29-32-86-40-51(70)64-42(35-82-11-6-49(68)61-8-14-74-17-20-77-23-25-80-27-30-84-38-45-53(72)44(67)5-13-87-45)36-83-12-7-50(69)62-9-15-75-18-21-78-24-26-81-28-31-85-39-46-54(73)52(71)43(37-88-46)65-48-34-60-33-47(66-48)56(57,58)59/h33-34,41-46,52-54,63,67,71-73H,5-32,35-40H2,1-4H3,(H,61,68)(H,62,69)(H,64,70)(H,65,66)/t42?,43-,44+,45+,46+,52+,53+,54-/m0/s1
InChIKeyDDFUMIOVFIMRSD-PXKHHWEPSA-N
MW1280.44 g/mol
LogP-1.36
Rot. Bonds54

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-[[(2R,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-(2,3-dimethylbutan-2-ylamino)ethoxy]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-[[(2R,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-(2,3-dimethylbutan-2-ylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide (PubChem CID 167221297) has the molecular formula C56H100F3N7O22 and a molecular weight of 1280.44 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-[[(2R,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-(2,3-dimethylbutan-2-ylamino)ethoxy]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-[[(2R,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-(2,3-dimethylbutan-2-ylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide
PubChem CID167221297
Molecular FormulaC56H100F3N7O22
Molecular Weight1280.44 g/mol
Exact Mass1279.69
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-[[(2R,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-(2,3-dimethylbutan-2-ylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide
SMILESCC(C)C(C)(C)NCCOCCOCCOCC(=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/C56H100F3N7O22/c1-41(2)55(3,4)63-10-16-76-19-22-79-29-32-86-40-51(70)64-42(35-82-11-6-49(68)61-8-14-74-17-20-77-23-25-80-27-30-84-38-45-53(72)44(67)5-13-87-45)36-83-12-7-50(69)62-9-15-75-18-21-78-24-26-81-28-31-85-39-46-54(73)52(71)43(37-88-46)65-48-34-60-33-47(66-48)56(57,58)59/h33-34,41-46,52-54,63,67,71-73H,5-32,35-40H2,1-4H3,(H,61,68)(H,62,69)(H,64,70)(H,65,66)/t42?,43-,44+,45+,46+,52+,53+,54-/m0/s1
InChIKeyDDFUMIOVFIMRSD-PXKHHWEPSA-N
XLogP-1.36
TPSA356.51 Ų
H-Bond Donors9
H-Bond Acceptors26
Rotatable Bonds54
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001280.44
LogP ≤ 5-1.36
H-Bond Donors ≤ 59
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-[[(2R,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-(2,3-dimethylbutan-2-ylamino)ethoxy]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-[[(2R,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-(2,3-dimethylbutan-2-ylamino)ethoxy]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-[[(2R,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-(2,3-dimethylbutan-2-ylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide (CID 167221297) 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-[[(2R,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-(2,3-dimethylbutan-2-ylamino)ethoxy]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-[[(2R,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-(2,3-dimethylbutan-2-ylamino)ethoxy]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-[[(2R,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-(2,3-dimethylbutan-2-ylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide is CC(C)C(C)(C)NCCOCCOCCOCC(=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 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-[[(2R,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-(2,3-dimethylbutan-2-ylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide?
The InChIKey is DDFUMIOVFIMRSD-PXKHHWEPSA-N. The full InChI is InChI=1S/C56H100F3N7O22/c1-41(2)55(3,4)63-10-16-76-19-22-79-29-32-86-40-51(70)64-42(35-82-11-6-49(68)61-8-14-74-17-20-77-23-25-80-27-30-84-38-45-53(72)44(67)5-13-87-45)36-83-12-7-50(69)62-9-15-75-18-21-78-24-26-81-28-31-85-39-46-54(73)52(71)43(37-88-46)65-48-34-60-33-47(66-48)56(57,58)59/h33-34,41-46,52-54,63,67,71-73H,5-32,35-40H2,1-4H3,(H,61,68)(H,62,69)(H,64,70)(H,65,66)/t42?,43-,44+,45+,46+,52+,53+,54-/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-[[(2R,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-(2,3-dimethylbutan-2-ylamino)ethoxy]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-[[(2R,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-(2,3-dimethylbutan-2-ylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide has a molecular weight of 1280.44 g/mol, XLogP of -1.36, 54 rotatable bonds, 9 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-[[(2R,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-(2,3-dimethylbutan-2-ylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide is sourced from PubChem (CID 167221297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).