tert-butyl 18-[[5-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate

C47H82N4O15 — CID 90792876

IUPACtert-butyl 18-[[5-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C
InChIInChI=1S/C47H82N4O15/c1-46(2,3)64-43(57)22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-39(53)50-37(45(59)65-47(4,5)6)23-24-38(52)48-27-29-60-31-33-62-35-40(54)49-28-30-61-32-34-63-36-44(58)66-51-41(55)25-26-42(51)56/h25-26,37,55-56H,7-24,27-36H2,1-6H3,(H,48,52)(H,49,54)(H,50,53)
InChIKeyUCFSGXQLZVHTSO-UHFFFAOYSA-N
MW943.19 g/mol
LogP5.34
Rot. Bonds39

About tert-butyl 18-[[5-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate

tert-butyl 18-[[5-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate (PubChem CID 90792876) has the molecular formula C47H82N4O15 and a molecular weight of 943.19 g/mol. Its IUPAC name is tert-butyl 18-[[5-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate.

Molecular Properties

Compound Nametert-butyl 18-[[5-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate
PubChem CID90792876
Molecular FormulaC47H82N4O15
Molecular Weight943.19 g/mol
Exact Mass942.58
IUPAC Nametert-butyl 18-[[5-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C
InChIInChI=1S/C47H82N4O15/c1-46(2,3)64-43(57)22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-39(53)50-37(45(59)65-47(4,5)6)23-24-38(52)48-27-29-60-31-33-62-35-40(54)49-28-30-61-32-34-63-36-44(58)66-51-41(55)25-26-42(51)56/h25-26,37,55-56H,7-24,27-36H2,1-6H3,(H,48,52)(H,49,54)(H,50,53)
InChIKeyUCFSGXQLZVHTSO-UHFFFAOYSA-N
XLogP5.34
TPSA248.51 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds39
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.19
LogP ≤ 55.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl 18-[[5-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 18-[[5-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate?
The IUPAC name of tert-butyl 18-[[5-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate (CID 90792876) is tert-butyl 18-[[5-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate.
What is the SMILES notation for tert-butyl 18-[[5-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate?
The canonical SMILES for tert-butyl 18-[[5-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate is CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 18-[[5-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate?
The InChIKey is UCFSGXQLZVHTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H82N4O15/c1-46(2,3)64-43(57)22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-39(53)50-37(45(59)65-47(4,5)6)23-24-38(52)48-27-29-60-31-33-62-35-40(54)49-28-30-61-32-34-63-36-44(58)66-51-41(55)25-26-42(51)56/h25-26,37,55-56H,7-24,27-36H2,1-6H3,(H,48,52)(H,49,54)(H,50,53).
What are the key properties of tert-butyl 18-[[5-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate?
tert-butyl 18-[[5-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate has a molecular weight of 943.19 g/mol, XLogP of 5.34, 39 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 18-[[5-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate is sourced from PubChem (CID 90792876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).