2-[2-[2-[2-[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-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid

C55H87F6N9O24 — CID 167221973

About 2-[2-[2-[2-[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-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid

2-[2-[2-[2-[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-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 167221973) has the molecular formula C55H87F6N9O24 and a molecular weight of 1372.33 g/mol. Its IUPAC name is 2-[2-[2-[2-[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-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[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-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid
• PubChem CID: 167221973
• Molecular Formula: C55H87F6N9O24
• Molecular Weight: 1372.33 g/mol
• Exact Mass: 1371.58
• IUPAC Name: 2-[2-[2-[2-[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-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid
• SMILES: O=C(O)COCCOCCOCC(=O)NC(COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C55H87F6N9O24/c56-54(57,58)42-1-5-64-52(69-42)67-38-31-93-40(50(78)48(38)76)33-89-25-21-84-19-17-82-15-13-80-11-7-62-44(71)3-9-87-29-37(66-46(73)35-91-27-23-86-24-28-92-36-47(74)75)30-88-10-4-45(72)63-8-12-81-14-16-83-18-20-85-22-26-90-34-41-51(79)49(77)39(32-94-41)68-53-65-6-2-43(70-53)55(59,60)61/h1-2,5-6,37-41,48-51,76-79H,3-4,7-36H2,(H,62,71)(H,63,72)(H,66,73)(H,74,75)(H,64,67,69)(H,65,68,70)/t38-,39-,40+,41+,48+,49+,50-,51-/m0/s1
• InChIKey: ZOZSXQSUPLELPW-BNDZJXIKSA-N
• XLogP: -2.40
• TPSA: 419.59 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 53
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1372.33
LogP ≤ 5	-2.40
H-Bond Donors ≤ 5	10
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 2-[2-[2-[2-[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-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[2-[2-[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-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid (CID 167221973) is 2-[2-[2-[2-[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-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[2-[2-[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-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[2-[2-[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-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid is O=C(O)COCCOCCOCC(=O)NC(COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.

What is the InChIKey of 2-[2-[2-[2-[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-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid?

The InChIKey is ZOZSXQSUPLELPW-BNDZJXIKSA-N. The full InChI is InChI=1S/C55H87F6N9O24/c56-54(57,58)42-1-5-64-52(69-42)67-38-31-93-40(50(78)48(38)76)33-89-25-21-84-19-17-82-15-13-80-11-7-62-44(71)3-9-87-29-37(66-46(73)35-91-27-23-86-24-28-92-36-47(74)75)30-88-10-4-45(72)63-8-12-81-14-16-83-18-20-85-22-26-90-34-41-51(79)49(77)39(32-94-41)68-53-65-6-2-43(70-53)55(59,60)61/h1-2,5-6,37-41,48-51,76-79H,3-4,7-36H2,(H,62,71)(H,63,72)(H,66,73)(H,74,75)(H,64,67,69)(H,65,68,70)/t38-,39-,40+,41+,48+,49+,50-,51-/m0/s1.

What are the key properties of 2-[2-[2-[2-[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-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid?

2-[2-[2-[2-[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-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 1372.33 g/mol, XLogP of -2.40, 53 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[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-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 167221973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).