ethyl 2-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetate

C51H81F6N9O22 — CID 171556608

About ethyl 2-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetate

ethyl 2-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetate (PubChem CID 171556608) has the molecular formula C51H81F6N9O22 and a molecular weight of 1286.24 g/mol. Its IUPAC name is ethyl 2-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetate
• PubChem CID: 171556608
• Molecular Formula: C51H81F6N9O22
• Molecular Weight: 1286.24 g/mol
• Exact Mass: 1285.54
• IUPAC Name: ethyl 2-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetate
• SMILES: CCOC(=O)CNC(COCCC(=O)NCCOCCOCCOCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1cncc(C(F)(F)F)n1)COCCC(=O)NCCOCCOCCOCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1cncc(C(F)(F)F)n1
• InChI: InChI=1S/C51H81F6N9O22/c1-2-84-41(71)27-62-32(30-82-7-3-39(69)60-5-9-76-11-13-78-15-17-80-19-21-85-48-42(46(74)44(72)33(28-67)87-48)65-37-25-58-23-35(63-37)50(52,53)54)31-83-8-4-40(70)61-6-10-77-12-14-79-16-18-81-20-22-86-49-43(47(75)45(73)34(29-68)88-49)66-38-26-59-24-36(64-38)51(55,56)57/h23-26,32-34,42-49,62,67-68,72-75H,2-22,27-31H2,1H3,(H,60,69)(H,61,70)(H,63,65)(H,64,66)/t33-,34-,42-,43-,44+,45+,46-,47-,48-,49-/m1/s1
• InChIKey: FPKAONMHPGFJRL-UOGSNSNYSA-N
• XLogP: -2.86
• TPSA: 404.29 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 46
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1286.24
LogP ≤ 5	-2.86
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetate?

The IUPAC name of ethyl 2-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetate (CID 171556608) is ethyl 2-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetate.

What is the SMILES notation for ethyl 2-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetate?

The canonical SMILES for ethyl 2-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetate is CCOC(=O)CNC(COCCC(=O)NCCOCCOCCOCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1cncc(C(F)(F)F)n1)COCCC(=O)NCCOCCOCCOCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1cncc(C(F)(F)F)n1.

What is the InChIKey of ethyl 2-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetate?

The InChIKey is FPKAONMHPGFJRL-UOGSNSNYSA-N. The full InChI is InChI=1S/C51H81F6N9O22/c1-2-84-41(71)27-62-32(30-82-7-3-39(69)60-5-9-76-11-13-78-15-17-80-19-21-85-48-42(46(74)44(72)33(28-67)87-48)65-37-25-58-23-35(63-37)50(52,53)54)31-83-8-4-40(70)61-6-10-77-12-14-79-16-18-81-20-22-86-49-43(47(75)45(73)34(29-68)88-49)66-38-26-59-24-36(64-38)51(55,56)57/h23-26,32-34,42-49,62,67-68,72-75H,2-22,27-31H2,1H3,(H,60,69)(H,61,70)(H,63,65)(H,64,66)/t33-,34-,42-,43-,44+,45+,46-,47-,48-,49-/m1/s1.

What are the key properties of ethyl 2-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetate?

ethyl 2-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetate has a molecular weight of 1286.24 g/mol, XLogP of -2.86, 46 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetate is sourced from PubChem (CID 171556608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).