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

C49H63F10N9O18 — CID 171400007

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

(2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[1,3-bis[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetate (PubChem CID 171400007) has the molecular formula C49H63F10N9O18 and a molecular weight of 1256.07 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[1,3-bis[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetate.

Molecular Properties

• Compound Name: (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[1,3-bis[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetate
• PubChem CID: 171400007
• Molecular Formula: C49H63F10N9O18
• Molecular Weight: 1256.07 g/mol
• Exact Mass: 1255.41
• IUPAC Name: (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[1,3-bis[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetate
• SMILES: O=C(CCOCC(COCCC(=O)NCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)NC(=O)COCCOCCOCC(=O)Oc1c(F)c(F)cc(F)c1F)NCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C49H63F10N9O18/c50-27-13-28(51)42(53)47(41(27)52)86-40(72)25-83-12-10-77-9-11-82-24-39(71)64-26(18-78-5-1-37(69)62-3-7-80-22-31-45(75)43(73)29(20-84-31)65-35-16-60-14-33(67-35)48(54,55)56)19-79-6-2-38(70)63-4-8-81-23-32-46(76)44(74)30(21-85-32)66-36-17-61-15-34(68-36)49(57,58)59/h13-17,26,29-32,43-46,73-76H,1-12,18-25H2,(H,62,69)(H,63,70)(H,64,71)(H,65,67)(H,66,68)/t29-,30-,31+,32+,43+,44+,45-,46-/m0/s1
• InChIKey: VPKGPBTZFNNQER-UTCAMXFTSA-N
• XLogP: -0.42
• TPSA: 353.21 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 36
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1256.07
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[1,3-bis[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetate (CID 171400007) is (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[1,3-bis[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetate.

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

The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[1,3-bis[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetate is O=C(CCOCC(COCCC(=O)NCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)NC(=O)COCCOCCOCC(=O)Oc1c(F)c(F)cc(F)c1F)NCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.

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

The InChIKey is VPKGPBTZFNNQER-UTCAMXFTSA-N. The full InChI is InChI=1S/C49H63F10N9O18/c50-27-13-28(51)42(53)47(41(27)52)86-40(72)25-83-12-10-77-9-11-82-24-39(71)64-26(18-78-5-1-37(69)62-3-7-80-22-31-45(75)43(73)29(20-84-31)65-35-16-60-14-33(67-35)48(54,55)56)19-79-6-2-38(70)63-4-8-81-23-32-46(76)44(74)30(21-85-32)66-36-17-61-15-34(68-36)49(57,58)59/h13-17,26,29-32,43-46,73-76H,1-12,18-25H2,(H,62,69)(H,63,70)(H,64,71)(H,65,67)(H,66,68)/t29-,30-,31+,32+,43+,44+,45-,46-/m0/s1.

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

(2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[1,3-bis[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetate has a molecular weight of 1256.07 g/mol, XLogP of -0.42, 36 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,5,6-tetrafluorophenyl) 2-[2-[2-[2-[1,3-bis[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 171400007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).