[(2R,3R)-3-(2-heptylnonanoyloxy)-8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]-8-azaspiro[4.5]decan-2-yl] 2-heptylnonanoate

C49H87N3O6 — CID 171548425

IUPAC[(2R,3R)-3-(2-heptylnonanoyloxy)-8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]-8-azaspiro[4.5]decan-2-yl] 2-heptylnonanoate
SMILESCCCCCCCC(CCCCCCC)C(=O)O[C@@H]1CC2(CCN(CCCNc3c(NC)c(=O)c3=O)CC2)C[C@H]1OC(=O)C(CCCCCCC)CCCCCCC
InChIInChI=1S/C49H87N3O6/c1-6-10-14-18-22-27-39(28-23-19-15-11-7-2)47(55)57-41-37-49(31-35-52(36-32-49)34-26-33-51-44-43(50-5)45(53)46(44)54)38-42(41)58-48(56)40(29-24-20-16-12-8-3)30-25-21-17-13-9-4/h39-42,50-51H,6-38H2,1-5H3/t41-,42-/m1/s1
InChIKeyXIKPYDLFOIJKME-NCRNUEESSA-N
MW814.25 g/mol
LogP11.50
Rot. Bonds34

About [(2R,3R)-3-(2-heptylnonanoyloxy)-8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]-8-azaspiro[4.5]decan-2-yl] 2-heptylnonanoate

[(2R,3R)-3-(2-heptylnonanoyloxy)-8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]-8-azaspiro[4.5]decan-2-yl] 2-heptylnonanoate (PubChem CID 171548425) has the molecular formula C49H87N3O6 and a molecular weight of 814.25 g/mol. Its IUPAC name is [(2R,3R)-3-(2-heptylnonanoyloxy)-8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]-8-azaspiro[4.5]decan-2-yl] 2-heptylnonanoate.

Molecular Properties

Compound Name[(2R,3R)-3-(2-heptylnonanoyloxy)-8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]-8-azaspiro[4.5]decan-2-yl] 2-heptylnonanoate
PubChem CID171548425
Molecular FormulaC49H87N3O6
Molecular Weight814.25 g/mol
Exact Mass813.66
IUPAC Name[(2R,3R)-3-(2-heptylnonanoyloxy)-8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]-8-azaspiro[4.5]decan-2-yl] 2-heptylnonanoate
SMILESCCCCCCCC(CCCCCCC)C(=O)O[C@@H]1CC2(CCN(CCCNc3c(NC)c(=O)c3=O)CC2)C[C@H]1OC(=O)C(CCCCCCC)CCCCCCC
InChIInChI=1S/C49H87N3O6/c1-6-10-14-18-22-27-39(28-23-19-15-11-7-2)47(55)57-41-37-49(31-35-52(36-32-49)34-26-33-51-44-43(50-5)45(53)46(44)54)38-42(41)58-48(56)40(29-24-20-16-12-8-3)30-25-21-17-13-9-4/h39-42,50-51H,6-38H2,1-5H3/t41-,42-/m1/s1
InChIKeyXIKPYDLFOIJKME-NCRNUEESSA-N
XLogP11.50
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds34
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.25
LogP ≤ 511.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R)-3-(2-heptyldecanoyloxy)-8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-2-yl] 2-heptyldecanoate
CID 171548398
[2-[9-[3-(ethylsulfonylamino)propyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-(2-hexyldecanoyloxy)propyl] 2-hexyldecanoate
CID 171548406
6-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate
CID 175667480
3-(butylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 126717462
7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]heptyl 2-hexylnonanoate;nonyl formate
CID 170756734
cyclopropyl 2-hexyldecanoate
CID 174570245
[3-(2-hexyldecanoyloxy)-2-[7-(5-hydroxypentyl)-2,7-diazaspiro[4.4]nonan-2-yl]propyl] 2-hexyldecanoate
CID 171548509
3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 170756915
3-[4-(dioctylamino)butylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 176664991
3-[3-[hexyl(octyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 155720132
7-(5-methylhexyl)-2-(4-methylpentoxy)-7-azaspiro[3.5]nonane
CID 167418222
3-[4-(3-cyclopropylpropyl)-1-(4-hydroxybutyl)piperidin-4-yl]propyl 2-hexyldecanoate
CID 170739549

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-(2-heptylnonanoyloxy)-8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]-8-azaspiro[4.5]decan-2-yl] 2-heptylnonanoate?
The IUPAC name of [(2R,3R)-3-(2-heptylnonanoyloxy)-8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]-8-azaspiro[4.5]decan-2-yl] 2-heptylnonanoate (CID 171548425) is [(2R,3R)-3-(2-heptylnonanoyloxy)-8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]-8-azaspiro[4.5]decan-2-yl] 2-heptylnonanoate.
What is the SMILES notation for [(2R,3R)-3-(2-heptylnonanoyloxy)-8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]-8-azaspiro[4.5]decan-2-yl] 2-heptylnonanoate?
The canonical SMILES for [(2R,3R)-3-(2-heptylnonanoyloxy)-8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]-8-azaspiro[4.5]decan-2-yl] 2-heptylnonanoate is CCCCCCCC(CCCCCCC)C(=O)O[C@@H]1CC2(CCN(CCCNc3c(NC)c(=O)c3=O)CC2)C[C@H]1OC(=O)C(CCCCCCC)CCCCCCC.
What is the InChIKey of [(2R,3R)-3-(2-heptylnonanoyloxy)-8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]-8-azaspiro[4.5]decan-2-yl] 2-heptylnonanoate?
The InChIKey is XIKPYDLFOIJKME-NCRNUEESSA-N. The full InChI is InChI=1S/C49H87N3O6/c1-6-10-14-18-22-27-39(28-23-19-15-11-7-2)47(55)57-41-37-49(31-35-52(36-32-49)34-26-33-51-44-43(50-5)45(53)46(44)54)38-42(41)58-48(56)40(29-24-20-16-12-8-3)30-25-21-17-13-9-4/h39-42,50-51H,6-38H2,1-5H3/t41-,42-/m1/s1.
What are the key properties of [(2R,3R)-3-(2-heptylnonanoyloxy)-8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]-8-azaspiro[4.5]decan-2-yl] 2-heptylnonanoate?
[(2R,3R)-3-(2-heptylnonanoyloxy)-8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]-8-azaspiro[4.5]decan-2-yl] 2-heptylnonanoate has a molecular weight of 814.25 g/mol, XLogP of 11.50, 34 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-(2-heptylnonanoyloxy)-8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]-8-azaspiro[4.5]decan-2-yl] 2-heptylnonanoate is sourced from PubChem (CID 171548425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).