3-[2-amino-2-[[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxyamino]-3-oxopropoxy]methyl]-3-[3-[[(2R,3R,4R)-3,4-dihydroxy-5-[6-(trifluoromethyl)pyrazin-2-yl]iminooxan-2-yl]methoxyamino]-3-oxopropoxy]propoxy]-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]propanamide

C46H60F9N13O18 — CID 176953169

About 3-[2-amino-2-[[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxyamino]-3-oxopropoxy]methyl]-3-[3-[[(2R,3R,4R)-3,4-dihydroxy-5-[6-(trifluoromethyl)pyrazin-2-yl]iminooxan-2-yl]methoxyamino]-3-oxopropoxy]propoxy]-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]propanamide

3-[2-amino-2-[[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxyamino]-3-oxopropoxy]methyl]-3-[3-[[(2R,3R,4R)-3,4-dihydroxy-5-[6-(trifluoromethyl)pyrazin-2-yl]iminooxan-2-yl]methoxyamino]-3-oxopropoxy]propoxy]-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]propanamide (PubChem CID 176953169) has the molecular formula C46H60F9N13O18 and a molecular weight of 1254.04 g/mol. Its IUPAC name is 3-[2-amino-2-[[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxyamino]-3-oxopropoxy]methyl]-3-[3-[[(2R,3R,4R)-3,4-dihydroxy-5-[6-(trifluoromethyl)pyrazin-2-yl]iminooxan-2-yl]methoxyamino]-3-oxopropoxy]propoxy]-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]propanamide.

Molecular Properties

• Compound Name: 3-[2-amino-2-[[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxyamino]-3-oxopropoxy]methyl]-3-[3-[[(2R,3R,4R)-3,4-dihydroxy-5-[6-(trifluoromethyl)pyrazin-2-yl]iminooxan-2-yl]methoxyamino]-3-oxopropoxy]propoxy]-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]propanamide
• PubChem CID: 176953169
• Molecular Formula: C46H60F9N13O18
• Molecular Weight: 1254.04 g/mol
• Exact Mass: 1253.40
• IUPAC Name: 3-[2-amino-2-[[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxyamino]-3-oxopropoxy]methyl]-3-[3-[[(2R,3R,4R)-3,4-dihydroxy-5-[6-(trifluoromethyl)pyrazin-2-yl]iminooxan-2-yl]methoxyamino]-3-oxopropoxy]propoxy]-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]propanamide
• SMILES: NC(COCCC(=O)NOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)(COCCC(=O)NOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)COCCC(=O)NOC[C@H]1OC/C(=N\c2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C46H60F9N13O18/c47-44(48,49)28-7-57-10-31(63-28)60-22-13-81-25(40(75)37(22)72)16-84-66-34(69)1-4-78-19-43(56,20-79-5-2-35(70)67-85-17-26-41(76)38(73)23(14-82-26)61-32-11-58-8-29(64-32)45(50,51)52)21-80-6-3-36(71)68-86-18-27-42(77)39(74)24(15-83-27)62-33-12-59-9-30(65-33)46(53,54)55/h7-12,22-23,25-27,37-42,72-77H,1-6,13-21,56H2,(H,60,63)(H,61,64)(H,66,69)(H,67,70)(H,68,71)/b62-24+/t22-,23-,25+,26+,27+,37+,38+,39+,40-,41-,42-/m0/s1
• InChIKey: IOKUPKTURCUAAK-JBWOZWLPSA-N
• XLogP: -2.43
• TPSA: 431.53 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 29
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1254.04
LogP ≤ 5	-2.43
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-2-[[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxyamino]-3-oxopropoxy]methyl]-3-[3-[[(2R,3R,4R)-3,4-dihydroxy-5-[6-(trifluoromethyl)pyrazin-2-yl]iminooxan-2-yl]methoxyamino]-3-oxopropoxy]propoxy]-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]propanamide?

The IUPAC name of 3-[2-amino-2-[[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxyamino]-3-oxopropoxy]methyl]-3-[3-[[(2R,3R,4R)-3,4-dihydroxy-5-[6-(trifluoromethyl)pyrazin-2-yl]iminooxan-2-yl]methoxyamino]-3-oxopropoxy]propoxy]-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]propanamide (CID 176953169) is 3-[2-amino-2-[[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxyamino]-3-oxopropoxy]methyl]-3-[3-[[(2R,3R,4R)-3,4-dihydroxy-5-[6-(trifluoromethyl)pyrazin-2-yl]iminooxan-2-yl]methoxyamino]-3-oxopropoxy]propoxy]-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]propanamide.

What is the SMILES notation for 3-[2-amino-2-[[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxyamino]-3-oxopropoxy]methyl]-3-[3-[[(2R,3R,4R)-3,4-dihydroxy-5-[6-(trifluoromethyl)pyrazin-2-yl]iminooxan-2-yl]methoxyamino]-3-oxopropoxy]propoxy]-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]propanamide?

The canonical SMILES for 3-[2-amino-2-[[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxyamino]-3-oxopropoxy]methyl]-3-[3-[[(2R,3R,4R)-3,4-dihydroxy-5-[6-(trifluoromethyl)pyrazin-2-yl]iminooxan-2-yl]methoxyamino]-3-oxopropoxy]propoxy]-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]propanamide is NC(COCCC(=O)NOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)(COCCC(=O)NOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)COCCC(=O)NOC[C@H]1OC/C(=N\c2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.

What is the InChIKey of 3-[2-amino-2-[[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxyamino]-3-oxopropoxy]methyl]-3-[3-[[(2R,3R,4R)-3,4-dihydroxy-5-[6-(trifluoromethyl)pyrazin-2-yl]iminooxan-2-yl]methoxyamino]-3-oxopropoxy]propoxy]-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]propanamide?

The InChIKey is IOKUPKTURCUAAK-JBWOZWLPSA-N. The full InChI is InChI=1S/C46H60F9N13O18/c47-44(48,49)28-7-57-10-31(63-28)60-22-13-81-25(40(75)37(22)72)16-84-66-34(69)1-4-78-19-43(56,20-79-5-2-35(70)67-85-17-26-41(76)38(73)23(14-82-26)61-32-11-58-8-29(64-32)45(50,51)52)21-80-6-3-36(71)68-86-18-27-42(77)39(74)24(15-83-27)62-33-12-59-9-30(65-33)46(53,54)55/h7-12,22-23,25-27,37-42,72-77H,1-6,13-21,56H2,(H,60,63)(H,61,64)(H,66,69)(H,67,70)(H,68,71)/b62-24+/t22-,23-,25+,26+,27+,37+,38+,39+,40-,41-,42-/m0/s1.

What are the key properties of 3-[2-amino-2-[[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxyamino]-3-oxopropoxy]methyl]-3-[3-[[(2R,3R,4R)-3,4-dihydroxy-5-[6-(trifluoromethyl)pyrazin-2-yl]iminooxan-2-yl]methoxyamino]-3-oxopropoxy]propoxy]-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]propanamide?

3-[2-amino-2-[[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxyamino]-3-oxopropoxy]methyl]-3-[3-[[(2R,3R,4R)-3,4-dihydroxy-5-[6-(trifluoromethyl)pyrazin-2-yl]iminooxan-2-yl]methoxyamino]-3-oxopropoxy]propoxy]-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]propanamide has a molecular weight of 1254.04 g/mol, XLogP of -2.43, 29 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-amino-2-[[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxyamino]-3-oxopropoxy]methyl]-3-[3-[[(2R,3R,4R)-3,4-dihydroxy-5-[6-(trifluoromethyl)pyrazin-2-yl]iminooxan-2-yl]methoxyamino]-3-oxopropoxy]propoxy]-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]propanamide is sourced from PubChem (CID 176953169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).