N-[2-[2-[2-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]butoxy]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-methylpropoxy]propanamide

C50H80F6N8O18 — CID 171400096

About N-[2-[2-[2-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]butoxy]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-methylpropoxy]propanamide

N-[2-[2-[2-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]butoxy]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-methylpropoxy]propanamide (PubChem CID 171400096) has the molecular formula C50H80F6N8O18 and a molecular weight of 1195.22 g/mol. Its IUPAC name is N-[2-[2-[2-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]butoxy]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-methylpropoxy]propanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]butoxy]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-methylpropoxy]propanamide
• PubChem CID: 171400096
• Molecular Formula: C50H80F6N8O18
• Molecular Weight: 1195.22 g/mol
• Exact Mass: 1194.55
• IUPAC Name: N-[2-[2-[2-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]butoxy]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-methylpropoxy]propanamide
• SMILES: CC(COCCC(=O)NCCOCCOCCOCCCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C50H80F6N8O18/c1-34(29-79-11-5-44(66)60-7-13-73-16-19-75-20-21-76-22-23-80-33-38-48(70)46(68)36(31-82-38)62-42-27-58-25-40(64-42)50(54,55)56)28-78-10-4-43(65)59-6-12-72-15-18-74-17-14-71-8-2-3-9-77-32-37-47(69)45(67)35(30-81-37)61-41-26-57-24-39(63-41)49(51,52)53/h24-27,34-38,45-48,67-70H,2-23,28-33H2,1H3,(H,59,65)(H,60,66)(H,61,63)(H,62,64)/t34?,35-,36-,37+,38+,45+,46+,47-,48-/m0/s1
• InChIKey: WATBCPYMSLHNHB-GJAFGRCPSA-N
• XLogP: 0.40
• TPSA: 325.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 44
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.22
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]butoxy]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-methylpropoxy]propanamide?

The IUPAC name of N-[2-[2-[2-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]butoxy]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-methylpropoxy]propanamide (CID 171400096) is N-[2-[2-[2-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]butoxy]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-methylpropoxy]propanamide.

What is the SMILES notation for N-[2-[2-[2-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]butoxy]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-methylpropoxy]propanamide?

The canonical SMILES for N-[2-[2-[2-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]butoxy]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-methylpropoxy]propanamide is CC(COCCC(=O)NCCOCCOCCOCCCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.

What is the InChIKey of N-[2-[2-[2-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]butoxy]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-methylpropoxy]propanamide?

The InChIKey is WATBCPYMSLHNHB-GJAFGRCPSA-N. The full InChI is InChI=1S/C50H80F6N8O18/c1-34(29-79-11-5-44(66)60-7-13-73-16-19-75-20-21-76-22-23-80-33-38-48(70)46(68)36(31-82-38)62-42-27-58-25-40(64-42)50(54,55)56)28-78-10-4-43(65)59-6-12-72-15-18-74-17-14-71-8-2-3-9-77-32-37-47(69)45(67)35(30-81-37)61-41-26-57-24-39(63-41)49(51,52)53/h24-27,34-38,45-48,67-70H,2-23,28-33H2,1H3,(H,59,65)(H,60,66)(H,61,63)(H,62,64)/t34?,35-,36-,37+,38+,45+,46+,47-,48-/m0/s1.

What are the key properties of N-[2-[2-[2-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]butoxy]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-methylpropoxy]propanamide?

N-[2-[2-[2-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]butoxy]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-methylpropoxy]propanamide has a molecular weight of 1195.22 g/mol, XLogP of 0.40, 44 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]butoxy]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-methylpropoxy]propanamide is sourced from PubChem (CID 171400096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).