3-[2-amino-3-[3-[2-[2-[2-[2-[[(3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]-N-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide

C47H75F6N9O18 — CID 171392706

About 3-[2-amino-3-[3-[2-[2-[2-[2-[[(3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]-N-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide

3-[2-amino-3-[3-[2-[2-[2-[2-[[(3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]-N-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide (PubChem CID 171392706) has the molecular formula C47H75F6N9O18 and a molecular weight of 1168.15 g/mol. Its IUPAC name is 3-[2-amino-3-[3-[2-[2-[2-[2-[[(3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]-N-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-amino-3-[3-[2-[2-[2-[2-[[(3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]-N-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
• PubChem CID: 171392706
• Molecular Formula: C47H75F6N9O18
• Molecular Weight: 1168.15 g/mol
• Exact Mass: 1167.51
• IUPAC Name: 3-[2-amino-3-[3-[2-[2-[2-[2-[[(3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]-N-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
• SMILES: NC(COCCC(=O)NCCOCCOCCOCCOCC1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C47H75F6N9O18/c48-46(49,50)36-1-5-57-44(61-36)59-32-27-79-34(42(67)40(32)65)29-77-23-21-73-19-17-71-15-13-69-11-7-55-38(63)3-9-75-25-31(54)26-76-10-4-39(64)56-8-12-70-14-16-72-18-20-74-22-24-78-30-35-43(68)41(66)33(28-80-35)60-45-58-6-2-37(62-45)47(51,52)53/h1-2,5-6,31-35,40-43,65-68H,3-4,7-30,54H2,(H,55,63)(H,56,64)(H,57,59,61)(H,58,60,62)/t31?,32-,33-,34+,35?,40+,41+,42-,43-/m0/s1
• InChIKey: DWQLCJPJSXWYFE-JSJLHNDUSA-N
• XLogP: -1.69
• TPSA: 351.52 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 42
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.15
LogP ≤ 5	-1.69
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-3-[3-[2-[2-[2-[2-[[(3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]-N-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide?

The IUPAC name of 3-[2-amino-3-[3-[2-[2-[2-[2-[[(3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]-N-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide (CID 171392706) is 3-[2-amino-3-[3-[2-[2-[2-[2-[[(3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]-N-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide.

What is the SMILES notation for 3-[2-amino-3-[3-[2-[2-[2-[2-[[(3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]-N-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide?

The canonical SMILES for 3-[2-amino-3-[3-[2-[2-[2-[2-[[(3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]-N-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide is NC(COCCC(=O)NCCOCCOCCOCCOCC1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.

What is the InChIKey of 3-[2-amino-3-[3-[2-[2-[2-[2-[[(3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]-N-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide?

The InChIKey is DWQLCJPJSXWYFE-JSJLHNDUSA-N. The full InChI is InChI=1S/C47H75F6N9O18/c48-46(49,50)36-1-5-57-44(61-36)59-32-27-79-34(42(67)40(32)65)29-77-23-21-73-19-17-71-15-13-69-11-7-55-38(63)3-9-75-25-31(54)26-76-10-4-39(64)56-8-12-70-14-16-72-18-20-74-22-24-78-30-35-43(68)41(66)33(28-80-35)60-45-58-6-2-37(62-45)47(51,52)53/h1-2,5-6,31-35,40-43,65-68H,3-4,7-30,54H2,(H,55,63)(H,56,64)(H,57,59,61)(H,58,60,62)/t31?,32-,33-,34+,35?,40+,41+,42-,43-/m0/s1.

What are the key properties of 3-[2-amino-3-[3-[2-[2-[2-[2-[[(3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]-N-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide?

3-[2-amino-3-[3-[2-[2-[2-[2-[[(3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]-N-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide has a molecular weight of 1168.15 g/mol, XLogP of -1.69, 42 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-amino-3-[3-[2-[2-[2-[2-[[(3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]-N-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide is sourced from PubChem (CID 171392706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).