3-[2-amino-3-[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]propoxy]-N-[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]ethyl]propanamide

C47H75F6N9O20 — CID 167221822

About 3-[2-amino-3-[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]propoxy]-N-[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]ethyl]propanamide

3-[2-amino-3-[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]propoxy]-N-[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]ethyl]propanamide (PubChem CID 167221822) has the molecular formula C47H75F6N9O20 and a molecular weight of 1200.15 g/mol. Its IUPAC name is 3-[2-amino-3-[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]propoxy]-N-[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]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-amino-3-[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]propoxy]-N-[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]ethyl]propanamide
• PubChem CID: 167221822
• Molecular Formula: C47H75F6N9O20
• Molecular Weight: 1200.15 g/mol
• Exact Mass: 1199.50
• IUPAC Name: 3-[2-amino-3-[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]propoxy]-N-[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]ethyl]propanamide
• SMILES: NC(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/C47H75F6N9O20/c48-46(49,50)32-21-55-23-34(59-32)61-38-42(69)40(67)30(25-63)81-44(38)79-19-17-75-15-13-73-11-9-71-7-3-57-36(65)1-5-77-27-29(54)28-78-6-2-37(66)58-4-8-72-10-12-74-14-16-76-18-20-80-45-39(43(70)41(68)31(26-64)82-45)62-35-24-56-22-33(60-35)47(51,52)53/h21-24,29-31,38-45,63-64,67-70H,1-20,25-28,54H2,(H,57,65)(H,58,66)(H,59,61)(H,60,62)/t30-,31-,38-,39-,40+,41+,42-,43-,44-,45-/m1/s1
• InChIKey: LSCBWKRWWSGLJE-UIBILTEGSA-N
• XLogP: -3.05
• TPSA: 391.98 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 42
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1200.15
LogP ≤ 5	-3.05
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

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-[(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]propoxy]-N-[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]ethyl]propanamide?

The IUPAC name of 3-[2-amino-3-[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]propoxy]-N-[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]ethyl]propanamide (CID 167221822) is 3-[2-amino-3-[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]propoxy]-N-[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]ethyl]propanamide.

What is the SMILES notation for 3-[2-amino-3-[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]propoxy]-N-[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]ethyl]propanamide?

The canonical SMILES for 3-[2-amino-3-[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]propoxy]-N-[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]ethyl]propanamide is NC(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 3-[2-amino-3-[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]propoxy]-N-[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]ethyl]propanamide?

The InChIKey is LSCBWKRWWSGLJE-UIBILTEGSA-N. The full InChI is InChI=1S/C47H75F6N9O20/c48-46(49,50)32-21-55-23-34(59-32)61-38-42(69)40(67)30(25-63)81-44(38)79-19-17-75-15-13-73-11-9-71-7-3-57-36(65)1-5-77-27-29(54)28-78-6-2-37(66)58-4-8-72-10-12-74-14-16-76-18-20-80-45-39(43(70)41(68)31(26-64)82-45)62-35-24-56-22-33(60-35)47(51,52)53/h21-24,29-31,38-45,63-64,67-70H,1-20,25-28,54H2,(H,57,65)(H,58,66)(H,59,61)(H,60,62)/t30-,31-,38-,39-,40+,41+,42-,43-,44-,45-/m1/s1.

What are the key properties of 3-[2-amino-3-[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]propoxy]-N-[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]ethyl]propanamide?

3-[2-amino-3-[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]propoxy]-N-[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]ethyl]propanamide has a molecular weight of 1200.15 g/mol, XLogP of -3.05, 42 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-amino-3-[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]propoxy]-N-[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]ethyl]propanamide is sourced from PubChem (CID 167221822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).