2-[[1-[3-[2-[2-[2-[2-[(2R,3R,6S)-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-oxo-3-[2-[2-[2-[2-[(2S,3R)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]propoxy]propan-2-yl]amino]acetic acid

C48H75F6N9O17 — CID 171557071

About 2-[[1-[3-[2-[2-[2-[2-[(2R,3R,6S)-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-oxo-3-[2-[2-[2-[2-[(2S,3R)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]propoxy]propan-2-yl]amino]acetic acid

2-[[1-[3-[2-[2-[2-[2-[(2R,3R,6S)-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-oxo-3-[2-[2-[2-[2-[(2S,3R)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]propoxy]propan-2-yl]amino]acetic acid (PubChem CID 171557071) has the molecular formula C48H75F6N9O17 and a molecular weight of 1164.16 g/mol. Its IUPAC name is 2-[[1-[3-[2-[2-[2-[2-[(2R,3R,6S)-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-oxo-3-[2-[2-[2-[2-[(2S,3R)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]propoxy]propan-2-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[3-[2-[2-[2-[2-[(2R,3R,6S)-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-oxo-3-[2-[2-[2-[2-[(2S,3R)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]propoxy]propan-2-yl]amino]acetic acid
• PubChem CID: 171557071
• Molecular Formula: C48H75F6N9O17
• Molecular Weight: 1164.16 g/mol
• Exact Mass: 1163.52
• IUPAC Name: 2-[[1-[3-[2-[2-[2-[2-[(2R,3R,6S)-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-oxo-3-[2-[2-[2-[2-[(2S,3R)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]propoxy]propan-2-yl]amino]acetic acid
• SMILES: O=C(O)CNC(COCCC(=O)NCCOCCOCCOCCO[C@@H]1OCCC[C@H]1Nc1cncc(C(F)(F)F)n1)COCCC(=O)NCCOCCOCCOCCO[C@@H]1O[C@H](CO)CC[C@H]1Nc1cncc(C(F)(F)F)n1
• InChI: InChI=1S/C48H75F6N9O17/c49-47(50,51)38-26-55-28-40(62-38)60-36-2-1-9-77-45(36)78-24-22-73-20-18-71-16-14-69-12-7-57-42(65)5-10-75-32-34(59-30-44(67)68)33-76-11-6-43(66)58-8-13-70-15-17-72-19-21-74-23-25-79-46-37(4-3-35(31-64)80-46)61-41-29-56-27-39(63-41)48(52,53)54/h26-29,34-37,45-46,59,64H,1-25,30-33H2,(H,57,65)(H,58,66)(H,60,62)(H,61,63)(H,67,68)/t34?,35-,36+,37+,45-,46+/m0/s1
• InChIKey: VECMGPXRVMUKKF-OAYMGEGYSA-N
• XLogP: 1.42
• TPSA: 314.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 44
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1164.16
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-[2-[2-[2-[2-[(2R,3R,6S)-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-oxo-3-[2-[2-[2-[2-[(2S,3R)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]propoxy]propan-2-yl]amino]acetic acid?

The IUPAC name of 2-[[1-[3-[2-[2-[2-[2-[(2R,3R,6S)-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-oxo-3-[2-[2-[2-[2-[(2S,3R)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]propoxy]propan-2-yl]amino]acetic acid (CID 171557071) is 2-[[1-[3-[2-[2-[2-[2-[(2R,3R,6S)-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-oxo-3-[2-[2-[2-[2-[(2S,3R)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]propoxy]propan-2-yl]amino]acetic acid.

What is the SMILES notation for 2-[[1-[3-[2-[2-[2-[2-[(2R,3R,6S)-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-oxo-3-[2-[2-[2-[2-[(2S,3R)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]propoxy]propan-2-yl]amino]acetic acid?

The canonical SMILES for 2-[[1-[3-[2-[2-[2-[2-[(2R,3R,6S)-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-oxo-3-[2-[2-[2-[2-[(2S,3R)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]propoxy]propan-2-yl]amino]acetic acid is O=C(O)CNC(COCCC(=O)NCCOCCOCCOCCO[C@@H]1OCCC[C@H]1Nc1cncc(C(F)(F)F)n1)COCCC(=O)NCCOCCOCCOCCO[C@@H]1O[C@H](CO)CC[C@H]1Nc1cncc(C(F)(F)F)n1.

What is the InChIKey of 2-[[1-[3-[2-[2-[2-[2-[(2R,3R,6S)-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-oxo-3-[2-[2-[2-[2-[(2S,3R)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]propoxy]propan-2-yl]amino]acetic acid?

The InChIKey is VECMGPXRVMUKKF-OAYMGEGYSA-N. The full InChI is InChI=1S/C48H75F6N9O17/c49-47(50,51)38-26-55-28-40(62-38)60-36-2-1-9-77-45(36)78-24-22-73-20-18-71-16-14-69-12-7-57-42(65)5-10-75-32-34(59-30-44(67)68)33-76-11-6-43(66)58-8-13-70-15-17-72-19-21-74-23-25-79-46-37(4-3-35(31-64)80-46)61-41-29-56-27-39(63-41)48(52,53)54/h26-29,34-37,45-46,59,64H,1-25,30-33H2,(H,57,65)(H,58,66)(H,60,62)(H,61,63)(H,67,68)/t34?,35-,36+,37+,45-,46+/m0/s1.

What are the key properties of 2-[[1-[3-[2-[2-[2-[2-[(2R,3R,6S)-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-oxo-3-[2-[2-[2-[2-[(2S,3R)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]propoxy]propan-2-yl]amino]acetic acid?

2-[[1-[3-[2-[2-[2-[2-[(2R,3R,6S)-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-oxo-3-[2-[2-[2-[2-[(2S,3R)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]propoxy]propan-2-yl]amino]acetic acid has a molecular weight of 1164.16 g/mol, XLogP of 1.42, 44 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[3-[2-[2-[2-[2-[(2R,3R,6S)-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-oxo-3-[2-[2-[2-[2-[(2S,3R)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]propoxy]propan-2-yl]amino]acetic acid is sourced from PubChem (CID 171557071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).