2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]acetic acid

C53H83F6N9O23 — CID 167221405

About 2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]acetic acid

2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]acetic acid (PubChem CID 167221405) has the molecular formula C53H83F6N9O23 and a molecular weight of 1328.27 g/mol. Its IUPAC name is 2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]acetic acid
• PubChem CID: 167221405
• Molecular Formula: C53H83F6N9O23
• Molecular Weight: 1328.27 g/mol
• Exact Mass: 1327.55
• IUPAC Name: 2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]acetic acid
• SMILES: O=C(O)COCCOCC(=O)NC(COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C53H83F6N9O23/c54-52(55,56)40-23-60-25-42(67-40)65-36-29-90-38(50(76)48(36)74)31-86-19-17-82-15-13-80-11-9-78-7-3-62-44(69)1-5-84-27-35(64-46(71)33-88-21-22-89-34-47(72)73)28-85-6-2-45(70)63-4-8-79-10-12-81-14-16-83-18-20-87-32-39-51(77)49(75)37(30-91-39)66-43-26-61-24-41(68-43)53(57,58)59/h23-26,35-39,48-51,74-77H,1-22,27-34H2,(H,62,69)(H,63,70)(H,64,71)(H,65,67)(H,66,68)(H,72,73)/t36-,37-,38+,39+,48+,49+,50-,51-/m0/s1
• InChIKey: XKFUYEBHDZSJIU-XROGPVSUSA-N
• XLogP: -2.41
• TPSA: 410.36 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 50
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1328.27
LogP ≤ 5	-2.41
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]acetic acid (CID 167221405) is 2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]acetic acid is O=C(O)COCCOCC(=O)NC(COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.

What is the InChIKey of 2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]acetic acid?

The InChIKey is XKFUYEBHDZSJIU-XROGPVSUSA-N. The full InChI is InChI=1S/C53H83F6N9O23/c54-52(55,56)40-23-60-25-42(67-40)65-36-29-90-38(50(76)48(36)74)31-86-19-17-82-15-13-80-11-9-78-7-3-62-44(69)1-5-84-27-35(64-46(71)33-88-21-22-89-34-47(72)73)28-85-6-2-45(70)63-4-8-79-10-12-81-14-16-83-18-20-87-32-39-51(77)49(75)37(30-91-39)66-43-26-61-24-41(68-43)53(57,58)59/h23-26,35-39,48-51,74-77H,1-22,27-34H2,(H,62,69)(H,63,70)(H,64,71)(H,65,67)(H,66,68)(H,72,73)/t36-,37-,38+,39+,48+,49+,50-,51-/m0/s1.

What are the key properties of 2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]acetic acid?

2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]acetic acid has a molecular weight of 1328.27 g/mol, XLogP of -2.41, 50 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]acetic acid is sourced from PubChem (CID 167221405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).