N,N'-bis[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-(dodecanoylamino)heptanediamide

C82H123F9N22O25 — CID 171569148

About N,N'-bis[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-(dodecanoylamino)heptanediamide

N,N'-bis[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-(dodecanoylamino)heptanediamide (PubChem CID 171569148) has the molecular formula C82H123F9N22O25 and a molecular weight of 1988.00 g/mol. Its IUPAC name is N,N'-bis[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-(dodecanoylamino)heptanediamide.

Molecular Properties

• Compound Name: N,N'-bis[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-(dodecanoylamino)heptanediamide
• PubChem CID: 171569148
• Molecular Formula: C82H123F9N22O25
• Molecular Weight: 1988.00 g/mol
• Exact Mass: 1986.89
• IUPAC Name: N,N'-bis[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-(dodecanoylamino)heptanediamide
• SMILES: CCCCCCCCCCCC(=O)NC(CCC(=O)NCCOCCOCCn1cc(COc2cc(C(F)(F)F)nc(N[C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)n2)nn1)(CCC(=O)NCCOCCOCCn1cc(COc2cc(C(F)(F)F)nc(N[C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)n2)nn1)CCC(=O)NCCOCCOCCn1cc(COc2cc(C(F)(F)F)nc(N[C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)n2)nn1
• InChI: InChI=1S/C82H123F9N22O25/c1-2-3-4-5-6-7-8-9-10-11-66(120)104-79(15-12-63(117)92-18-24-127-30-33-130-27-21-111-39-51(105-108-111)45-136-67-36-60(80(83,84)85)98-76(101-67)95-54-48-133-57(42-114)73(124)70(54)121,16-13-64(118)93-19-25-128-31-34-131-28-22-112-40-52(106-109-112)46-137-68-37-61(81(86,87)88)99-77(102-68)96-55-49-134-58(43-115)74(125)71(55)122)17-14-65(119)94-20-26-129-32-35-132-29-23-113-41-53(107-110-113)47-138-69-38-62(82(89,90)91)100-78(103-69)97-56-50-135-59(44-116)75(126)72(56)123/h36-41,54-59,70-75,114-116,121-126H,2-35,42-50H2,1H3,(H,92,117)(H,93,118)(H,94,119)(H,104,120)(H,95,98,101)(H,96,99,102)(H,97,100,103)/t54-,55-,56-,57+,58+,59+,70+,71+,72+,73-,74-,75-/m0/s1
• InChIKey: IQPLLNLQQBPXOF-CTJYHGGLSA-N
• XLogP: 0.27
• TPSA: 614.79 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 43
• Rotatable Bonds: 65
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1988.00
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-(dodecanoylamino)heptanediamide?

The IUPAC name of N,N'-bis[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-(dodecanoylamino)heptanediamide (CID 171569148) is N,N'-bis[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-(dodecanoylamino)heptanediamide.

What is the SMILES notation for N,N'-bis[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-(dodecanoylamino)heptanediamide?

The canonical SMILES for N,N'-bis[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-(dodecanoylamino)heptanediamide is CCCCCCCCCCCC(=O)NC(CCC(=O)NCCOCCOCCn1cc(COc2cc(C(F)(F)F)nc(N[C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)n2)nn1)(CCC(=O)NCCOCCOCCn1cc(COc2cc(C(F)(F)F)nc(N[C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)n2)nn1)CCC(=O)NCCOCCOCCn1cc(COc2cc(C(F)(F)F)nc(N[C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)n2)nn1.

What is the InChIKey of N,N'-bis[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-(dodecanoylamino)heptanediamide?

The InChIKey is IQPLLNLQQBPXOF-CTJYHGGLSA-N. The full InChI is InChI=1S/C82H123F9N22O25/c1-2-3-4-5-6-7-8-9-10-11-66(120)104-79(15-12-63(117)92-18-24-127-30-33-130-27-21-111-39-51(105-108-111)45-136-67-36-60(80(83,84)85)98-76(101-67)95-54-48-133-57(42-114)73(124)70(54)121,16-13-64(118)93-19-25-128-31-34-131-28-22-112-40-52(106-109-112)46-137-68-37-61(81(86,87)88)99-77(102-68)96-55-49-134-58(43-115)74(125)71(55)122)17-14-65(119)94-20-26-129-32-35-132-29-23-113-41-53(107-110-113)47-138-69-38-62(82(89,90)91)100-78(103-69)97-56-50-135-59(44-116)75(126)72(56)123/h36-41,54-59,70-75,114-116,121-126H,2-35,42-50H2,1H3,(H,92,117)(H,93,118)(H,94,119)(H,104,120)(H,95,98,101)(H,96,99,102)(H,97,100,103)/t54-,55-,56-,57+,58+,59+,70+,71+,72+,73-,74-,75-/m0/s1.

What are the key properties of N,N'-bis[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-(dodecanoylamino)heptanediamide?

N,N'-bis[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-(dodecanoylamino)heptanediamide has a molecular weight of 1988.00 g/mol, XLogP of 0.27, 65 rotatable bonds, 16 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-(dodecanoylamino)heptanediamide is sourced from PubChem (CID 171569148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).