N'-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-N-[2-[2-[2-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]ethoxy]ethoxy]ethyl]propanediamide

C53H54F3N7O9 — CID 171557480

About N'-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-N-[2-[2-[2-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]ethoxy]ethoxy]ethyl]propanediamide

N'-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-N-[2-[2-[2-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]ethoxy]ethoxy]ethyl]propanediamide (PubChem CID 171557480) has the molecular formula C53H54F3N7O9 and a molecular weight of 990.05 g/mol. Its IUPAC name is N'-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-N-[2-[2-[2-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]ethoxy]ethoxy]ethyl]propanediamide.

Molecular Properties

• Compound Name: N'-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-N-[2-[2-[2-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]ethoxy]ethoxy]ethyl]propanediamide
• PubChem CID: 171557480
• Molecular Formula: C53H54F3N7O9
• Molecular Weight: 990.05 g/mol
• Exact Mass: 989.39
• IUPAC Name: N'-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-N-[2-[2-[2-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]ethoxy]ethoxy]ethyl]propanediamide
• SMILES: O=C(CC(=O)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)NCCOCCOCCOCc1ccc(-c2cccc3ccncc23)c(OCCc2ccc(-c3cccc4ccncc34)cc2)c1
• InChI: InChI=1S/C53H54F3N7O9/c54-53(55,56)47-30-59-31-48(63-47)62-44-33-72-46(52(67)51(44)66)29-61-50(65)26-49(64)60-18-20-68-21-22-69-23-24-70-32-35-9-12-41(40-6-2-4-37-14-17-58-28-43(37)40)45(25-35)71-19-15-34-7-10-38(11-8-34)39-5-1-3-36-13-16-57-27-42(36)39/h1-14,16-17,25,27-28,30-31,44,46,51-52,66-67H,15,18-24,26,29,32-33H2,(H,60,64)(H,61,65)(H,62,63)/t44-,46+,51+,52-/m0/s1
• InChIKey: PYGMAHIOEXNIKQ-FIGYBOAWSA-N
• XLogP: 6.32
• TPSA: 208.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.05
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-N-[2-[2-[2-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]ethoxy]ethoxy]ethyl]propanediamide?

The IUPAC name of N'-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-N-[2-[2-[2-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]ethoxy]ethoxy]ethyl]propanediamide (CID 171557480) is N'-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-N-[2-[2-[2-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]ethoxy]ethoxy]ethyl]propanediamide.

What is the SMILES notation for N'-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-N-[2-[2-[2-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]ethoxy]ethoxy]ethyl]propanediamide?

The canonical SMILES for N'-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-N-[2-[2-[2-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]ethoxy]ethoxy]ethyl]propanediamide is O=C(CC(=O)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)NCCOCCOCCOCc1ccc(-c2cccc3ccncc23)c(OCCc2ccc(-c3cccc4ccncc34)cc2)c1.

What is the InChIKey of N'-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-N-[2-[2-[2-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]ethoxy]ethoxy]ethyl]propanediamide?

The InChIKey is PYGMAHIOEXNIKQ-FIGYBOAWSA-N. The full InChI is InChI=1S/C53H54F3N7O9/c54-53(55,56)47-30-59-31-48(63-47)62-44-33-72-46(52(67)51(44)66)29-61-50(65)26-49(64)60-18-20-68-21-22-69-23-24-70-32-35-9-12-41(40-6-2-4-37-14-17-58-28-43(37)40)45(25-35)71-19-15-34-7-10-38(11-8-34)39-5-1-3-36-13-16-57-27-42(36)39/h1-14,16-17,25,27-28,30-31,44,46,51-52,66-67H,15,18-24,26,29,32-33H2,(H,60,64)(H,61,65)(H,62,63)/t44-,46+,51+,52-/m0/s1.

What are the key properties of N'-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-N-[2-[2-[2-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]ethoxy]ethoxy]ethyl]propanediamide?

N'-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-N-[2-[2-[2-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]ethoxy]ethoxy]ethyl]propanediamide has a molecular weight of 990.05 g/mol, XLogP of 6.32, 23 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-N-[2-[2-[2-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]ethoxy]ethoxy]ethyl]propanediamide is sourced from PubChem (CID 171557480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).