2,2,3,3-tetrakis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid

C21H20N4O12 — CID 54068233

IUPAC2,2,3,3-tetrakis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid
SMILESO=C(O)CC(n1c(O)ccc1O)(n1c(O)ccc1O)C(C(=O)O)(n1c(O)ccc1O)n1c(O)ccc1O
InChIInChI=1S/C21H20N4O12/c26-10-1-2-11(27)22(10)20(9-18(34)35,23-12(28)3-4-13(23)29)21(19(36)37,24-14(30)5-6-15(24)31)25-16(32)7-8-17(25)33/h1-8,26-33H,9H2,(H,34,35)(H,36,37)
InChIKeyMEOBWHLVWZLGPS-UHFFFAOYSA-N
MW520.41 g/mol
LogP0.20
Rot. Bonds8

About 2,2,3,3-tetrakis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid

2,2,3,3-tetrakis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid (PubChem CID 54068233) has the molecular formula C21H20N4O12 and a molecular weight of 520.41 g/mol. Its IUPAC name is 2,2,3,3-tetrakis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid.

Molecular Properties

Compound Name2,2,3,3-tetrakis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid
PubChem CID54068233
Molecular FormulaC21H20N4O12
Molecular Weight520.41 g/mol
Exact Mass520.11
IUPAC Name2,2,3,3-tetrakis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid
SMILESO=C(O)CC(n1c(O)ccc1O)(n1c(O)ccc1O)C(C(=O)O)(n1c(O)ccc1O)n1c(O)ccc1O
InChIInChI=1S/C21H20N4O12/c26-10-1-2-11(27)22(10)20(9-18(34)35,23-12(28)3-4-13(23)29)21(19(36)37,24-14(30)5-6-15(24)31)25-16(32)7-8-17(25)33/h1-8,26-33H,9H2,(H,34,35)(H,36,37)
InChIKeyMEOBWHLVWZLGPS-UHFFFAOYSA-N
XLogP0.20
TPSA256.16 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500520.41
LogP ≤ 50.20
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

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Related Compounds

2,2-Bis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid
CID 54169682
2,2,3,3-Tetrakis(2,5-dihydroxypyrrol-1-yl)butanedioic acid
CID 91431392

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrakis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid?
The IUPAC name of 2,2,3,3-tetrakis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid (CID 54068233) is 2,2,3,3-tetrakis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid.
What is the SMILES notation for 2,2,3,3-tetrakis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid?
The canonical SMILES for 2,2,3,3-tetrakis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid is O=C(O)CC(n1c(O)ccc1O)(n1c(O)ccc1O)C(C(=O)O)(n1c(O)ccc1O)n1c(O)ccc1O.
What is the InChIKey of 2,2,3,3-tetrakis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid?
The InChIKey is MEOBWHLVWZLGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O12/c26-10-1-2-11(27)22(10)20(9-18(34)35,23-12(28)3-4-13(23)29)21(19(36)37,24-14(30)5-6-15(24)31)25-16(32)7-8-17(25)33/h1-8,26-33H,9H2,(H,34,35)(H,36,37).
What are the key properties of 2,2,3,3-tetrakis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid?
2,2,3,3-tetrakis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid has a molecular weight of 520.41 g/mol, XLogP of 0.20, 8 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrakis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid is sourced from PubChem (CID 54068233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).