(2,5-dihydroxypyrrol-1-yl) 2-[2-(2-hexyldecanoylamino)ethoxy]ethyl carbonate

C25H44N2O7 — CID 91491182

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-[2-(2-hexyldecanoylamino)ethoxy]ethyl carbonate
SMILESCCCCCCCCC(CCCCCC)C(=O)NCCOCCOC(=O)On1c(O)ccc1O
InChIInChI=1S/C25H44N2O7/c1-3-5-7-9-10-12-14-21(13-11-8-6-4-2)24(30)26-17-18-32-19-20-33-25(31)34-27-22(28)15-16-23(27)29/h15-16,21,28-29H,3-14,17-20H2,1-2H3,(H,26,30)
InChIKeyYAEMCCDUBVRTFF-UHFFFAOYSA-N
MW484.63 g/mol
LogP4.93
Rot. Bonds20

About (2,5-dihydroxypyrrol-1-yl) 2-[2-(2-hexyldecanoylamino)ethoxy]ethyl carbonate

(2,5-dihydroxypyrrol-1-yl) 2-[2-(2-hexyldecanoylamino)ethoxy]ethyl carbonate (PubChem CID 91491182) has the molecular formula C25H44N2O7 and a molecular weight of 484.63 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[2-(2-hexyldecanoylamino)ethoxy]ethyl carbonate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-[2-(2-hexyldecanoylamino)ethoxy]ethyl carbonate
PubChem CID91491182
Molecular FormulaC25H44N2O7
Molecular Weight484.63 g/mol
Exact Mass484.31
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-[2-(2-hexyldecanoylamino)ethoxy]ethyl carbonate
SMILESCCCCCCCCC(CCCCCC)C(=O)NCCOCCOC(=O)On1c(O)ccc1O
InChIInChI=1S/C25H44N2O7/c1-3-5-7-9-10-12-14-21(13-11-8-6-4-2)24(30)26-17-18-32-19-20-33-25(31)34-27-22(28)15-16-23(27)29/h15-16,21,28-29H,3-14,17-20H2,1-2H3,(H,26,30)
InChIKeyYAEMCCDUBVRTFF-UHFFFAOYSA-N
XLogP4.93
TPSA119.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 4-[[3-[3-[3-(1,1-difluoropropyl)non-8-enoylamino]-3-methylbutoxy]-3-methylbutyl]amino]-4-oxobutanoate
CID 123212089
(2,5-Dihydroxypyrrol-1-yl) 4-[[3-[3-[[2-(2,2-difluorocyclooct-3-yn-1-yl)acetyl]amino]-3-methylbutoxy]-3-methylpentyl]amino]-4-oxobutanoate
CID 123584274
17-[[(2S)-1-(2,5-dihydroxypyrrol-1-yl)oxy-1-oxopropan-2-yl]carbamoyl]pentatriacontan-18-yl octadecanoate
CID 53735171
(2,5-Dihydroxypyrrol-1-yl) 6-[(2-hexyl-3-oxodecanoyl)amino]hexanoate
CID 53949978
[3-[4-[2-[2-[2-[2-(2,5-Dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 54567786
1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(tetradecanoylamino)pentanedioate
CID 56981805
1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(octanoylamino)pentanedioate
CID 57021540
1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(decanoylamino)pentanedioate
CID 57060381
1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(dodecanoylamino)pentanedioate
CID 57129237
1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2R)-2-(hexadecanoylamino)pentanedioate
CID 57152620
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxycarbonylamino]-4-methylpentanoate
CID 90714675
Tert-butyl 16-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy-propylamino]-16-oxohexadecanoate
CID 90800379

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[2-(2-hexyldecanoylamino)ethoxy]ethyl carbonate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[2-(2-hexyldecanoylamino)ethoxy]ethyl carbonate (CID 91491182) is (2,5-dihydroxypyrrol-1-yl) 2-[2-(2-hexyldecanoylamino)ethoxy]ethyl carbonate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[2-(2-hexyldecanoylamino)ethoxy]ethyl carbonate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[2-(2-hexyldecanoylamino)ethoxy]ethyl carbonate is CCCCCCCCC(CCCCCC)C(=O)NCCOCCOC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[2-(2-hexyldecanoylamino)ethoxy]ethyl carbonate?
The InChIKey is YAEMCCDUBVRTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N2O7/c1-3-5-7-9-10-12-14-21(13-11-8-6-4-2)24(30)26-17-18-32-19-20-33-25(31)34-27-22(28)15-16-23(27)29/h15-16,21,28-29H,3-14,17-20H2,1-2H3,(H,26,30).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[2-(2-hexyldecanoylamino)ethoxy]ethyl carbonate?
(2,5-dihydroxypyrrol-1-yl) 2-[2-(2-hexyldecanoylamino)ethoxy]ethyl carbonate has a molecular weight of 484.63 g/mol, XLogP of 4.93, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-[2-(2-hexyldecanoylamino)ethoxy]ethyl carbonate is sourced from PubChem (CID 91491182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).