benzyl 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]acetate

C60H89F6N9O23 — CID 167221325

IUPACbenzyl 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]acetate
SMILESO=C(CCOCC(COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)NC(=O)COCCOCC(=O)OCc1ccccc1)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C60H89F6N9O23/c61-59(62,63)47-6-10-69-57(74-47)72-43-35-96-45(55(82)53(43)80)37-92-28-26-88-24-22-86-20-18-84-16-12-67-49(76)8-14-90-33-42(71-51(78)39-94-30-31-95-40-52(79)98-32-41-4-2-1-3-5-41)34-91-15-9-50(77)68-13-17-85-19-21-87-23-25-89-27-29-93-38-46-56(83)54(81)44(36-97-46)73-58-70-11-7-48(75-58)60(64,65)66/h1-7,10-11,42-46,53-56,80-83H,8-9,12-40H2,(H,67,76)(H,68,77)(H,71,78)(H,69,72,74)(H,70,73,75)/t43-,44-,45+,46+,53+,54+,55-,56-/m0/s1
InChIKeyCTNFQOATOYTITF-UKVDVGAUSA-N
MW1418.40 g/mol
LogP-0.75
Rot. Bonds52

About benzyl 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]acetate

benzyl 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]acetate (PubChem CID 167221325) has the molecular formula C60H89F6N9O23 and a molecular weight of 1418.40 g/mol. Its IUPAC name is benzyl 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]acetate.

Molecular Properties

Compound Namebenzyl 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]acetate
PubChem CID167221325
Molecular FormulaC60H89F6N9O23
Molecular Weight1418.40 g/mol
Exact Mass1417.60
IUPAC Namebenzyl 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]acetate
SMILESO=C(CCOCC(COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)NC(=O)COCCOCC(=O)OCc1ccccc1)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C60H89F6N9O23/c61-59(62,63)47-6-10-69-57(74-47)72-43-35-96-45(55(82)53(43)80)37-92-28-26-88-24-22-86-20-18-84-16-12-67-49(76)8-14-90-33-42(71-51(78)39-94-30-31-95-40-52(79)98-32-41-4-2-1-3-5-41)34-91-15-9-50(77)68-13-17-85-19-21-87-23-25-89-27-29-93-38-46-56(83)54(81)44(36-97-46)73-58-70-11-7-48(75-58)60(64,65)66/h1-7,10-11,42-46,53-56,80-83H,8-9,12-40H2,(H,67,76)(H,68,77)(H,71,78)(H,69,72,74)(H,70,73,75)/t43-,44-,45+,46+,53+,54+,55-,56-/m0/s1
InChIKeyCTNFQOATOYTITF-UKVDVGAUSA-N
XLogP-0.75
TPSA399.36 Ų
H-Bond Donors9
H-Bond Acceptors29
Rotatable Bonds52
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001418.40
LogP ≤ 5-0.75
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze benzyl 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]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 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]acetate?
The IUPAC name of benzyl 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]acetate (CID 167221325) is benzyl 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]acetate.
What is the SMILES notation for benzyl 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]acetate?
The canonical SMILES for benzyl 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]acetate is O=C(CCOCC(COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)NC(=O)COCCOCC(=O)OCc1ccccc1)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of benzyl 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]acetate?
The InChIKey is CTNFQOATOYTITF-UKVDVGAUSA-N. The full InChI is InChI=1S/C60H89F6N9O23/c61-59(62,63)47-6-10-69-57(74-47)72-43-35-96-45(55(82)53(43)80)37-92-28-26-88-24-22-86-20-18-84-16-12-67-49(76)8-14-90-33-42(71-51(78)39-94-30-31-95-40-52(79)98-32-41-4-2-1-3-5-41)34-91-15-9-50(77)68-13-17-85-19-21-87-23-25-89-27-29-93-38-46-56(83)54(81)44(36-97-46)73-58-70-11-7-48(75-58)60(64,65)66/h1-7,10-11,42-46,53-56,80-83H,8-9,12-40H2,(H,67,76)(H,68,77)(H,71,78)(H,69,72,74)(H,70,73,75)/t43-,44-,45+,46+,53+,54+,55-,56-/m0/s1.
What are the key properties of benzyl 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]acetate?
benzyl 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]acetate has a molecular weight of 1418.40 g/mol, XLogP of -0.75, 52 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 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]acetate is sourced from PubChem (CID 167221325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).