bis(3-ethenoxypropyl) 2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]pentanedioate

C23H32N2O11 — CID 91357134

IUPACbis(3-ethenoxypropyl) 2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]pentanedioate
SMILESC=COCCCOC(=O)CCC(NC(=O)CCC(=O)On1c(O)ccc1O)C(=O)OCCCOC=C
InChIInChI=1S/C23H32N2O11/c1-3-32-13-5-15-34-21(29)11-7-17(23(31)35-16-6-14-33-4-2)24-18(26)8-12-22(30)36-25-19(27)9-10-20(25)28/h3-4,9-10,17,27-28H,1-2,5-8,11-16H2,(H,24,26)
InChIKeyUQACCDDCVMKUBF-UHFFFAOYSA-N
MW512.51 g/mol
LogP1.09
Rot. Bonds19

About bis(3-ethenoxypropyl) 2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]pentanedioate

bis(3-ethenoxypropyl) 2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]pentanedioate (PubChem CID 91357134) has the molecular formula C23H32N2O11 and a molecular weight of 512.51 g/mol. Its IUPAC name is bis(3-ethenoxypropyl) 2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]pentanedioate.

Molecular Properties

Compound Namebis(3-ethenoxypropyl) 2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]pentanedioate
PubChem CID91357134
Molecular FormulaC23H32N2O11
Molecular Weight512.51 g/mol
Exact Mass512.20
IUPAC Namebis(3-ethenoxypropyl) 2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]pentanedioate
SMILESC=COCCCOC(=O)CCC(NC(=O)CCC(=O)On1c(O)ccc1O)C(=O)OCCCOC=C
InChIInChI=1S/C23H32N2O11/c1-3-32-13-5-15-34-21(29)11-7-17(23(31)35-16-6-14-33-4-2)24-18(26)8-12-22(30)36-25-19(27)9-10-20(25)28/h3-4,9-10,17,27-28H,1-2,5-8,11-16H2,(H,24,26)
InChIKeyUQACCDDCVMKUBF-UHFFFAOYSA-N
XLogP1.09
TPSA171.85 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.51
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) (2S)-4-oxoazetidine-2-carboxylate
CID 53687125
(2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-methylpentanoate
CID 53696439
(2,5-dihydroxypyrrol-1-yl) (2S)-2-(butoxycarbonylamino)hexanoate
CID 54123430
(2,5-dihydroxypyrrol-1-yl) (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 54565403
1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(tetradecanoylamino)pentanedioate
CID 56981805
5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-4-(2-aminoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 56983808
5-O-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl (2S)-2-aminopentanedioate
CID 57003326
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
5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate
CID 57142962
1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2R)-2-(hexadecanoylamino)pentanedioate
CID 57152620

Frequently Asked Questions

What is the IUPAC name of bis(3-ethenoxypropyl) 2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]pentanedioate?
The IUPAC name of bis(3-ethenoxypropyl) 2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]pentanedioate (CID 91357134) is bis(3-ethenoxypropyl) 2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]pentanedioate.
What is the SMILES notation for bis(3-ethenoxypropyl) 2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]pentanedioate?
The canonical SMILES for bis(3-ethenoxypropyl) 2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]pentanedioate is C=COCCCOC(=O)CCC(NC(=O)CCC(=O)On1c(O)ccc1O)C(=O)OCCCOC=C.
What is the InChIKey of bis(3-ethenoxypropyl) 2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]pentanedioate?
The InChIKey is UQACCDDCVMKUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O11/c1-3-32-13-5-15-34-21(29)11-7-17(23(31)35-16-6-14-33-4-2)24-18(26)8-12-22(30)36-25-19(27)9-10-20(25)28/h3-4,9-10,17,27-28H,1-2,5-8,11-16H2,(H,24,26).
What are the key properties of bis(3-ethenoxypropyl) 2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]pentanedioate?
bis(3-ethenoxypropyl) 2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]pentanedioate has a molecular weight of 512.51 g/mol, XLogP of 1.09, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-ethenoxypropyl) 2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]pentanedioate is sourced from PubChem (CID 91357134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).