benzyl 2-[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]ethoxy]acetate

C62H93F6N9O24 — CID 167221787

IUPACbenzyl 2-[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]ethoxy]acetate
SMILESO=C(CCOCC(COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)NC(=O)COCCOCCOCC(=O)OCc1ccccc1)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C62H93F6N9O24/c63-61(64,65)49-30-69-32-51(76-49)74-45-37-99-47(59(84)57(45)82)39-95-26-22-90-20-18-88-16-14-86-12-8-71-53(78)6-10-93-35-44(73-55(80)41-97-28-24-92-25-29-98-42-56(81)101-34-43-4-2-1-3-5-43)36-94-11-7-54(79)72-9-13-87-15-17-89-19-21-91-23-27-96-40-48-60(85)58(83)46(38-100-48)75-52-33-70-31-50(77-52)62(66,67)68/h1-5,30-33,44-48,57-60,82-85H,6-29,34-42H2,(H,71,78)(H,72,79)(H,73,80)(H,74,76)(H,75,77)/t45-,46-,47+,48+,57+,58+,59-,60-/m0/s1
InChIKeyYUCBDXMWZVWNHO-VCRZAPFZSA-N
MW1462.45 g/mol
LogP-0.74
Rot. Bonds55

About benzyl 2-[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]ethoxy]acetate

benzyl 2-[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]ethoxy]acetate (PubChem CID 167221787) has the molecular formula C62H93F6N9O24 and a molecular weight of 1462.45 g/mol. Its IUPAC name is benzyl 2-[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]ethoxy]acetate.

Molecular Properties

Compound Namebenzyl 2-[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]ethoxy]acetate
PubChem CID167221787
Molecular FormulaC62H93F6N9O24
Molecular Weight1462.45 g/mol
Exact Mass1461.62
IUPAC Namebenzyl 2-[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]ethoxy]acetate
SMILESO=C(CCOCC(COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)NC(=O)COCCOCCOCC(=O)OCc1ccccc1)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C62H93F6N9O24/c63-61(64,65)49-30-69-32-51(76-49)74-45-37-99-47(59(84)57(45)82)39-95-26-22-90-20-18-88-16-14-86-12-8-71-53(78)6-10-93-35-44(73-55(80)41-97-28-24-92-25-29-98-42-56(81)101-34-43-4-2-1-3-5-43)36-94-11-7-54(79)72-9-13-87-15-17-89-19-21-91-23-27-96-40-48-60(85)58(83)46(38-100-48)75-52-33-70-31-50(77-52)62(66,67)68/h1-5,30-33,44-48,57-60,82-85H,6-29,34-42H2,(H,71,78)(H,72,79)(H,73,80)(H,74,76)(H,75,77)/t45-,46-,47+,48+,57+,58+,59-,60-/m0/s1
InChIKeyYUCBDXMWZVWNHO-VCRZAPFZSA-N
XLogP-0.74
TPSA408.59 Ų
H-Bond Donors9
H-Bond Acceptors30
Rotatable Bonds55
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001462.45
LogP ≤ 5-0.74
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze benzyl 2-[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]ethoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[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]ethoxy]acetate?
The IUPAC name of benzyl 2-[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]ethoxy]acetate (CID 167221787) is benzyl 2-[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]ethoxy]acetate.
What is the SMILES notation for benzyl 2-[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]ethoxy]acetate?
The canonical SMILES for benzyl 2-[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]ethoxy]acetate is O=C(CCOCC(COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)NC(=O)COCCOCCOCC(=O)OCc1ccccc1)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of benzyl 2-[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]ethoxy]acetate?
The InChIKey is YUCBDXMWZVWNHO-VCRZAPFZSA-N. The full InChI is InChI=1S/C62H93F6N9O24/c63-61(64,65)49-30-69-32-51(76-49)74-45-37-99-47(59(84)57(45)82)39-95-26-22-90-20-18-88-16-14-86-12-8-71-53(78)6-10-93-35-44(73-55(80)41-97-28-24-92-25-29-98-42-56(81)101-34-43-4-2-1-3-5-43)36-94-11-7-54(79)72-9-13-87-15-17-89-19-21-91-23-27-96-40-48-60(85)58(83)46(38-100-48)75-52-33-70-31-50(77-52)62(66,67)68/h1-5,30-33,44-48,57-60,82-85H,6-29,34-42H2,(H,71,78)(H,72,79)(H,73,80)(H,74,76)(H,75,77)/t45-,46-,47+,48+,57+,58+,59-,60-/m0/s1.
What are the key properties of benzyl 2-[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]ethoxy]acetate?
benzyl 2-[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]ethoxy]acetate has a molecular weight of 1462.45 g/mol, XLogP of -0.74, 55 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[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]ethoxy]acetate is sourced from PubChem (CID 167221787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).