benzyl N-[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-yl]carbamate

C55H81F6N9O20 — CID 165180230

IUPACbenzyl N-[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-yl]carbamate
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)OCc1ccccc1)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C55H81F6N9O20/c56-54(57,58)43-6-10-64-51(69-43)67-39-33-88-41(49(75)47(39)73)35-86-28-26-82-24-22-80-20-18-78-16-12-62-45(71)8-14-84-31-38(66-53(77)90-30-37-4-2-1-3-5-37)32-85-15-9-46(72)63-13-17-79-19-21-81-23-25-83-27-29-87-36-42-50(76)48(74)40(34-89-42)68-52-65-11-7-44(70-52)55(59,60)61/h1-7,10-11,38-42,47-50,73-76H,8-9,12-36H2,(H,62,71)(H,63,72)(H,66,77)(H,64,67,69)(H,65,68,70)/t39-,40-,41+,42+,47+,48+,49-,50-/m0/s1
InChIKeyWKRAUALKNIJYQC-OPILEUJESA-N
MW1302.28 g/mol
LogP0.28
Rot. Bonds45

About benzyl N-[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-yl]carbamate

benzyl N-[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-yl]carbamate (PubChem CID 165180230) has the molecular formula C55H81F6N9O20 and a molecular weight of 1302.28 g/mol. Its IUPAC name is benzyl N-[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-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[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-yl]carbamate
PubChem CID165180230
Molecular FormulaC55H81F6N9O20
Molecular Weight1302.28 g/mol
Exact Mass1301.55
IUPAC Namebenzyl N-[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-yl]carbamate
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)OCc1ccccc1)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C55H81F6N9O20/c56-54(57,58)43-6-10-64-51(69-43)67-39-33-88-41(49(75)47(39)73)35-86-28-26-82-24-22-80-20-18-78-16-12-62-45(71)8-14-84-31-38(66-53(77)90-30-37-4-2-1-3-5-37)32-85-15-9-46(72)63-13-17-79-19-21-81-23-25-83-27-29-87-36-42-50(76)48(74)40(34-89-42)68-52-65-11-7-44(70-52)55(59,60)61/h1-7,10-11,38-42,47-50,73-76H,8-9,12-36H2,(H,62,71)(H,63,72)(H,66,77)(H,64,67,69)(H,65,68,70)/t39-,40-,41+,42+,47+,48+,49-,50-/m0/s1
InChIKeyWKRAUALKNIJYQC-OPILEUJESA-N
XLogP0.28
TPSA363.83 Ų
H-Bond Donors9
H-Bond Acceptors26
Rotatable Bonds45
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001302.28
LogP ≤ 50.28
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze benzyl N-[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-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[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-yl]carbamate?
The IUPAC name of benzyl N-[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-yl]carbamate (CID 165180230) is benzyl N-[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-yl]carbamate.
What is the SMILES notation for benzyl N-[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-yl]carbamate?
The canonical SMILES for benzyl N-[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-yl]carbamate 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)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 N-[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-yl]carbamate?
The InChIKey is WKRAUALKNIJYQC-OPILEUJESA-N. The full InChI is InChI=1S/C55H81F6N9O20/c56-54(57,58)43-6-10-64-51(69-43)67-39-33-88-41(49(75)47(39)73)35-86-28-26-82-24-22-80-20-18-78-16-12-62-45(71)8-14-84-31-38(66-53(77)90-30-37-4-2-1-3-5-37)32-85-15-9-46(72)63-13-17-79-19-21-81-23-25-83-27-29-87-36-42-50(76)48(74)40(34-89-42)68-52-65-11-7-44(70-52)55(59,60)61/h1-7,10-11,38-42,47-50,73-76H,8-9,12-36H2,(H,62,71)(H,63,72)(H,66,77)(H,64,67,69)(H,65,68,70)/t39-,40-,41+,42+,47+,48+,49-,50-/m0/s1.
What are the key properties of benzyl N-[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-yl]carbamate?
benzyl N-[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-yl]carbamate has a molecular weight of 1302.28 g/mol, XLogP of 0.28, 45 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[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-yl]carbamate is sourced from PubChem (CID 165180230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).