benzyl 2-[2-[[1-[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]-3-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-oxoethoxy]acetate

C47H73F3N6O19 — CID 167221774

IUPACbenzyl 2-[2-[[1-[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]-3-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-oxoethoxy]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)COCC(=O)OCc1ccccc1)NCCOCCOCCOCCO
InChIInChI=1S/C47H73F3N6O19/c48-47(49,50)39-6-9-53-46(56-39)55-37-31-74-38(45(63)44(37)62)32-72-27-26-69-25-24-68-22-19-65-16-11-52-41(59)8-14-71-30-36(54-42(60)33-73-34-43(61)75-28-35-4-2-1-3-5-35)29-70-13-7-40(58)51-10-15-64-18-21-67-23-20-66-17-12-57/h1-6,9,36-38,44-45,57,62-63H,7-8,10-34H2,(H,51,58)(H,52,59)(H,54,60)(H,53,55,56)/t36?,37-,38+,44+,45-/m0/s1
InChIKeyFUTSZEDICMDOPX-ZNUSGTPUSA-N
MW1083.12 g/mol
LogP-1.20
Rot. Bonds44

About benzyl 2-[2-[[1-[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]-3-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-oxoethoxy]acetate

benzyl 2-[2-[[1-[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]-3-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-oxoethoxy]acetate (PubChem CID 167221774) has the molecular formula C47H73F3N6O19 and a molecular weight of 1083.12 g/mol. Its IUPAC name is benzyl 2-[2-[[1-[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]-3-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-oxoethoxy]acetate.

Molecular Properties

Compound Namebenzyl 2-[2-[[1-[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]-3-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-oxoethoxy]acetate
PubChem CID167221774
Molecular FormulaC47H73F3N6O19
Molecular Weight1083.12 g/mol
Exact Mass1082.49
IUPAC Namebenzyl 2-[2-[[1-[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]-3-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-oxoethoxy]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)COCC(=O)OCc1ccccc1)NCCOCCOCCOCCO
InChIInChI=1S/C47H73F3N6O19/c48-47(49,50)39-6-9-53-46(56-39)55-37-31-74-38(45(63)44(37)62)32-72-27-26-69-25-24-68-22-19-65-16-11-52-41(59)8-14-71-30-36(54-42(60)33-73-34-43(61)75-28-35-4-2-1-3-5-35)29-70-13-7-40(58)51-10-15-64-18-21-67-23-20-66-17-12-57/h1-6,9,36-38,44-45,57,62-63H,7-8,10-34H2,(H,51,58)(H,52,59)(H,54,60)(H,53,55,56)/t36?,37-,38+,44+,45-/m0/s1
InChIKeyFUTSZEDICMDOPX-ZNUSGTPUSA-N
XLogP-1.20
TPSA313.63 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds44
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.12
LogP ≤ 5-1.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze benzyl 2-[2-[[1-[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]-3-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-oxoethoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[[1-[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]-3-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-oxoethoxy]acetate?
The IUPAC name of benzyl 2-[2-[[1-[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]-3-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-oxoethoxy]acetate (CID 167221774) is benzyl 2-[2-[[1-[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]-3-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-oxoethoxy]acetate.
What is the SMILES notation for benzyl 2-[2-[[1-[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]-3-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-oxoethoxy]acetate?
The canonical SMILES for benzyl 2-[2-[[1-[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]-3-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-oxoethoxy]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)COCC(=O)OCc1ccccc1)NCCOCCOCCOCCO.
What is the InChIKey of benzyl 2-[2-[[1-[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]-3-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-oxoethoxy]acetate?
The InChIKey is FUTSZEDICMDOPX-ZNUSGTPUSA-N. The full InChI is InChI=1S/C47H73F3N6O19/c48-47(49,50)39-6-9-53-46(56-39)55-37-31-74-38(45(63)44(37)62)32-72-27-26-69-25-24-68-22-19-65-16-11-52-41(59)8-14-71-30-36(54-42(60)33-73-34-43(61)75-28-35-4-2-1-3-5-35)29-70-13-7-40(58)51-10-15-64-18-21-67-23-20-66-17-12-57/h1-6,9,36-38,44-45,57,62-63H,7-8,10-34H2,(H,51,58)(H,52,59)(H,54,60)(H,53,55,56)/t36?,37-,38+,44+,45-/m0/s1.
What are the key properties of benzyl 2-[2-[[1-[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]-3-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-oxoethoxy]acetate?
benzyl 2-[2-[[1-[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]-3-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-oxoethoxy]acetate has a molecular weight of 1083.12 g/mol, XLogP of -1.20, 44 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-[[1-[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]-3-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-oxoethoxy]acetate is sourced from PubChem (CID 167221774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).