bis(2,5-dihydroxypyrrol-1-yl) 2,3,4,5-tetra(propanoyloxy)hexanedioate

C26H32N2O16 — CID 123479617

IUPACbis(2,5-dihydroxypyrrol-1-yl) 2,3,4,5-tetra(propanoyloxy)hexanedioate
SMILESCCC(=O)OC(C(=O)On1c(O)ccc1O)C(OC(=O)CC)C(OC(=O)CC)C(OC(=O)CC)C(=O)On1c(O)ccc1O
InChIInChI=1S/C26H32N2O16/c1-5-17(33)39-21(23(41-19(35)7-3)25(37)43-27-13(29)9-10-14(27)30)22(40-18(34)6-2)24(42-20(36)8-4)26(38)44-28-15(31)11-12-16(28)32/h9-12,21-24,29-32H,5-8H2,1-4H3
InChIKeyQUAYNCKNXDRKEK-UHFFFAOYSA-N
MW628.54 g/mol
LogP0.01
Rot. Bonds15

About bis(2,5-dihydroxypyrrol-1-yl) 2,3,4,5-tetra(propanoyloxy)hexanedioate

bis(2,5-dihydroxypyrrol-1-yl) 2,3,4,5-tetra(propanoyloxy)hexanedioate (PubChem CID 123479617) has the molecular formula C26H32N2O16 and a molecular weight of 628.54 g/mol. Its IUPAC name is bis(2,5-dihydroxypyrrol-1-yl) 2,3,4,5-tetra(propanoyloxy)hexanedioate.

Molecular Properties

Compound Namebis(2,5-dihydroxypyrrol-1-yl) 2,3,4,5-tetra(propanoyloxy)hexanedioate
PubChem CID123479617
Molecular FormulaC26H32N2O16
Molecular Weight628.54 g/mol
Exact Mass628.18
IUPAC Namebis(2,5-dihydroxypyrrol-1-yl) 2,3,4,5-tetra(propanoyloxy)hexanedioate
SMILESCCC(=O)OC(C(=O)On1c(O)ccc1O)C(OC(=O)CC)C(OC(=O)CC)C(OC(=O)CC)C(=O)On1c(O)ccc1O
InChIInChI=1S/C26H32N2O16/c1-5-17(33)39-21(23(41-19(35)7-3)25(37)43-27-13(29)9-10-14(27)30)22(40-18(34)6-2)24(42-20(36)8-4)26(38)44-28-15(31)11-12-16(28)32/h9-12,21-24,29-32H,5-8H2,1-4H3
InChIKeyQUAYNCKNXDRKEK-UHFFFAOYSA-N
XLogP0.01
TPSA248.58 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.54
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

bis(2,5-dihydroxypyrrol-1-yl) 3-propanoylpentanedioate
CID 91473077
7-O-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl heptanedioate
CID 123764437
(2,5-dihydroxypyrrol-1-yl) (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90813928
bis(2,5-dihydroxypyrrol-1-yl) docosanedioate
CID 90829981
(2,5-dihydroxypyrrol-1-yl) 2-phosphanyloxyacetate
CID 54352633
(2,5-dihydroxypyrrol-1-yl) phosphanylformate
CID 123415594
2,4-dimethylpentan-3-yl propanoate;methane
CID 167541618
2-methoxyethyl 6-(2-hydroxyethylamino)-6-oxo-2,3,4,5-tetra(propanoyloxy)hexanoate
CID 58435468
1-(benzenesulfonyl)propan-2-yl (2,5-dihydroxypyrrol-1-yl) carbonate
CID 123837591
tert-butyl (2,5-dihydroxypyrrol-1-yl) carbonate
CID 54472893
3-(3,4-dihydroxyphenyl)-2-propanoyloxypropanoic acid
CID 123213816
(2,5-dihydroxypyrrol-1-yl) 2-methylsulfonylethyl carbonate
CID 54485637

Frequently Asked Questions

What is the IUPAC name of bis(2,5-dihydroxypyrrol-1-yl) 2,3,4,5-tetra(propanoyloxy)hexanedioate?
The IUPAC name of bis(2,5-dihydroxypyrrol-1-yl) 2,3,4,5-tetra(propanoyloxy)hexanedioate (CID 123479617) is bis(2,5-dihydroxypyrrol-1-yl) 2,3,4,5-tetra(propanoyloxy)hexanedioate.
What is the SMILES notation for bis(2,5-dihydroxypyrrol-1-yl) 2,3,4,5-tetra(propanoyloxy)hexanedioate?
The canonical SMILES for bis(2,5-dihydroxypyrrol-1-yl) 2,3,4,5-tetra(propanoyloxy)hexanedioate is CCC(=O)OC(C(=O)On1c(O)ccc1O)C(OC(=O)CC)C(OC(=O)CC)C(OC(=O)CC)C(=O)On1c(O)ccc1O.
What is the InChIKey of bis(2,5-dihydroxypyrrol-1-yl) 2,3,4,5-tetra(propanoyloxy)hexanedioate?
The InChIKey is QUAYNCKNXDRKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O16/c1-5-17(33)39-21(23(41-19(35)7-3)25(37)43-27-13(29)9-10-14(27)30)22(40-18(34)6-2)24(42-20(36)8-4)26(38)44-28-15(31)11-12-16(28)32/h9-12,21-24,29-32H,5-8H2,1-4H3.
What are the key properties of bis(2,5-dihydroxypyrrol-1-yl) 2,3,4,5-tetra(propanoyloxy)hexanedioate?
bis(2,5-dihydroxypyrrol-1-yl) 2,3,4,5-tetra(propanoyloxy)hexanedioate has a molecular weight of 628.54 g/mol, XLogP of 0.01, 15 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5-dihydroxypyrrol-1-yl) 2,3,4,5-tetra(propanoyloxy)hexanedioate is sourced from PubChem (CID 123479617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).