N-[1,3-bis[3-[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]ethylamino]-3-oxopropoxy]propan-2-yl]-6-[4-(4-oxopentyl)triazol-1-yl]hexanamide

C60H94F6N12O20 — CID 171399994

About N-[1,3-bis[3-[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]ethylamino]-3-oxopropoxy]propan-2-yl]-6-[4-(4-oxopentyl)triazol-1-yl]hexanamide

N-[1,3-bis[3-[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]ethylamino]-3-oxopropoxy]propan-2-yl]-6-[4-(4-oxopentyl)triazol-1-yl]hexanamide (PubChem CID 171399994) has the molecular formula C60H94F6N12O20 and a molecular weight of 1417.46 g/mol. Its IUPAC name is N-[1,3-bis[3-[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]ethylamino]-3-oxopropoxy]propan-2-yl]-6-[4-(4-oxopentyl)triazol-1-yl]hexanamide.

Molecular Properties

• Compound Name: N-[1,3-bis[3-[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]ethylamino]-3-oxopropoxy]propan-2-yl]-6-[4-(4-oxopentyl)triazol-1-yl]hexanamide
• PubChem CID: 171399994
• Molecular Formula: C60H94F6N12O20
• Molecular Weight: 1417.46 g/mol
• Exact Mass: 1416.66
• IUPAC Name: N-[1,3-bis[3-[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]ethylamino]-3-oxopropoxy]propan-2-yl]-6-[4-(4-oxopentyl)triazol-1-yl]hexanamide
• SMILES: CC(=O)CCCc1cn(CCCCCC(=O)NC(COCCC(=O)NCCOCCOCCOCCOC[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)COCCC(=O)NCCOCCOCCOCCOC[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nn1
• InChI: InChI=1S/C60H94F6N12O20/c1-41(79)6-5-7-42-34-78(77-76-42)17-4-2-3-8-52(82)71-43(35-93-18-11-50(80)67-15-20-87-22-24-89-26-28-91-30-32-95-39-46-55(85)53(83)44(37-97-46)72-57-69-13-9-48(74-57)59(61,62)63)36-94-19-12-51(81)68-16-21-88-23-25-90-27-29-92-31-33-96-40-47-56(86)54(84)45(38-98-47)73-58-70-14-10-49(75-58)60(64,65)66/h9-10,13-14,34,43-47,53-56,83-86H,2-8,11-12,15-33,35-40H2,1H3,(H,67,80)(H,68,81)(H,71,82)(H,69,72,74)(H,70,73,75)/t44-,45-,46+,47+,53+,54+,55-,56-/m0/s1
• InChIKey: JDUVUWOQNXGPQI-XNWHZPBBSA-N
• XLogP: 0.23
• TPSA: 402.38 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 53
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1417.46
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	9
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 N-[1,3-bis[3-[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]ethylamino]-3-oxopropoxy]propan-2-yl]-6-[4-(4-oxopentyl)triazol-1-yl]hexanamide?

The IUPAC name of N-[1,3-bis[3-[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]ethylamino]-3-oxopropoxy]propan-2-yl]-6-[4-(4-oxopentyl)triazol-1-yl]hexanamide (CID 171399994) is N-[1,3-bis[3-[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]ethylamino]-3-oxopropoxy]propan-2-yl]-6-[4-(4-oxopentyl)triazol-1-yl]hexanamide.

What is the SMILES notation for N-[1,3-bis[3-[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]ethylamino]-3-oxopropoxy]propan-2-yl]-6-[4-(4-oxopentyl)triazol-1-yl]hexanamide?

The canonical SMILES for N-[1,3-bis[3-[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]ethylamino]-3-oxopropoxy]propan-2-yl]-6-[4-(4-oxopentyl)triazol-1-yl]hexanamide is CC(=O)CCCc1cn(CCCCCC(=O)NC(COCCC(=O)NCCOCCOCCOCCOC[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)COCCC(=O)NCCOCCOCCOCCOC[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nn1.

What is the InChIKey of N-[1,3-bis[3-[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]ethylamino]-3-oxopropoxy]propan-2-yl]-6-[4-(4-oxopentyl)triazol-1-yl]hexanamide?

The InChIKey is JDUVUWOQNXGPQI-XNWHZPBBSA-N. The full InChI is InChI=1S/C60H94F6N12O20/c1-41(79)6-5-7-42-34-78(77-76-42)17-4-2-3-8-52(82)71-43(35-93-18-11-50(80)67-15-20-87-22-24-89-26-28-91-30-32-95-39-46-55(85)53(83)44(37-97-46)72-57-69-13-9-48(74-57)59(61,62)63)36-94-19-12-51(81)68-16-21-88-23-25-90-27-29-92-31-33-96-40-47-56(86)54(84)45(38-98-47)73-58-70-14-10-49(75-58)60(64,65)66/h9-10,13-14,34,43-47,53-56,83-86H,2-8,11-12,15-33,35-40H2,1H3,(H,67,80)(H,68,81)(H,71,82)(H,69,72,74)(H,70,73,75)/t44-,45-,46+,47+,53+,54+,55-,56-/m0/s1.

What are the key properties of N-[1,3-bis[3-[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]ethylamino]-3-oxopropoxy]propan-2-yl]-6-[4-(4-oxopentyl)triazol-1-yl]hexanamide?

N-[1,3-bis[3-[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]ethylamino]-3-oxopropoxy]propan-2-yl]-6-[4-(4-oxopentyl)triazol-1-yl]hexanamide has a molecular weight of 1417.46 g/mol, XLogP of 0.23, 53 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,3-bis[3-[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]ethylamino]-3-oxopropoxy]propan-2-yl]-6-[4-(4-oxopentyl)triazol-1-yl]hexanamide is sourced from PubChem (CID 171399994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).