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-(ethylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide

C52H92F3N7O22 — CID 167221302

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-(ethylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide
SMILESCCNCCOCCOCCOCC(=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/C52H92F3N7O22/c1-2-56-6-12-70-15-18-75-27-30-82-38-48(66)60-39(33-78-9-4-46(64)58-7-13-71-16-19-73-21-23-76-25-28-80-36-42-50(68)41(63)3-11-83-42)34-79-10-5-47(65)59-8-14-72-17-20-74-22-24-77-26-29-81-37-43-51(69)49(67)40(35-84-43)61-45-32-57-31-44(62-45)52(53,54)55/h31-32,39-43,49-51,56,63,67-69H,2-30,33-38H2,1H3,(H,58,64)(H,59,65)(H,60,66)(H,61,62)/t39?,40-,41+,42+,43+,49+,50+,51-/m0/s1
InChIKeyVNRBQUPNKXKATP-IZLLRCFUSA-N
MW1224.33 g/mol
LogP-2.77
Rot. Bonds53

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-(ethylamino)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-(ethylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide (PubChem CID 167221302) has the molecular formula C52H92F3N7O22 and a molecular weight of 1224.33 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-(ethylamino)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-(ethylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide
PubChem CID167221302
Molecular FormulaC52H92F3N7O22
Molecular Weight1224.33 g/mol
Exact Mass1223.62
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-(ethylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide
SMILESCCNCCOCCOCCOCC(=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/C52H92F3N7O22/c1-2-56-6-12-70-15-18-75-27-30-82-38-48(66)60-39(33-78-9-4-46(64)58-7-13-71-16-19-73-21-23-76-25-28-80-36-42-50(68)41(63)3-11-83-42)34-79-10-5-47(65)59-8-14-72-17-20-74-22-24-77-26-29-81-37-43-51(69)49(67)40(35-84-43)61-45-32-57-31-44(62-45)52(53,54)55/h31-32,39-43,49-51,56,63,67-69H,2-30,33-38H2,1H3,(H,58,64)(H,59,65)(H,60,66)(H,61,62)/t39?,40-,41+,42+,43+,49+,50+,51-/m0/s1
InChIKeyVNRBQUPNKXKATP-IZLLRCFUSA-N
XLogP-2.77
TPSA356.51 Ų
H-Bond Donors9
H-Bond Acceptors26
Rotatable Bonds53
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001224.33
LogP ≤ 5-2.77
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-(ethylamino)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-(ethylamino)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-(ethylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide (CID 167221302) 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-(ethylamino)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-(ethylamino)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-(ethylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide is CCNCCOCCOCCOCC(=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-(ethylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide?
The InChIKey is VNRBQUPNKXKATP-IZLLRCFUSA-N. The full InChI is InChI=1S/C52H92F3N7O22/c1-2-56-6-12-70-15-18-75-27-30-82-38-48(66)60-39(33-78-9-4-46(64)58-7-13-71-16-19-73-21-23-76-25-28-80-36-42-50(68)41(63)3-11-83-42)34-79-10-5-47(65)59-8-14-72-17-20-74-22-24-77-26-29-81-37-43-51(69)49(67)40(35-84-43)61-45-32-57-31-44(62-45)52(53,54)55/h31-32,39-43,49-51,56,63,67-69H,2-30,33-38H2,1H3,(H,58,64)(H,59,65)(H,60,66)(H,61,62)/t39?,40-,41+,42+,43+,49+,50+,51-/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-(ethylamino)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-(ethylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide has a molecular weight of 1224.33 g/mol, XLogP of -2.77, 53 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-(ethylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide is sourced from PubChem (CID 167221302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).