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

C20H18N4O12 — CID 91431392

IUPAC2,2,3,3-tetrakis(2,5-dihydroxypyrrol-1-yl)butanedioic acid
SMILESO=C(O)C(n1c(O)ccc1O)(n1c(O)ccc1O)C(C(=O)O)(n1c(O)ccc1O)n1c(O)ccc1O
InChIInChI=1S/C20H18N4O12/c25-9-1-2-10(26)21(9)19(17(33)34,22-11(27)3-4-12(22)28)20(18(35)36,23-13(29)5-6-14(23)30)24-15(31)7-8-16(24)32/h1-8,25-32H,(H,33,34)(H,35,36)
InChIKeyVXJYMYSGCHHDFQ-UHFFFAOYSA-N
MW506.38 g/mol
LogP-0.19
Rot. Bonds7

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

2,2,3,3-tetrakis(2,5-dihydroxypyrrol-1-yl)butanedioic acid (PubChem CID 91431392) has the molecular formula C20H18N4O12 and a molecular weight of 506.38 g/mol. Its IUPAC name is 2,2,3,3-tetrakis(2,5-dihydroxypyrrol-1-yl)butanedioic acid.

Molecular Properties

Compound Name2,2,3,3-tetrakis(2,5-dihydroxypyrrol-1-yl)butanedioic acid
PubChem CID91431392
Molecular FormulaC20H18N4O12
Molecular Weight506.38 g/mol
Exact Mass506.09
IUPAC Name2,2,3,3-tetrakis(2,5-dihydroxypyrrol-1-yl)butanedioic acid
SMILESO=C(O)C(n1c(O)ccc1O)(n1c(O)ccc1O)C(C(=O)O)(n1c(O)ccc1O)n1c(O)ccc1O
InChIInChI=1S/C20H18N4O12/c25-9-1-2-10(26)21(9)19(17(33)34,22-11(27)3-4-12(22)28)20(18(35)36,23-13(29)5-6-14(23)30)24-15(31)7-8-16(24)32/h1-8,25-32H,(H,33,34)(H,35,36)
InChIKeyVXJYMYSGCHHDFQ-UHFFFAOYSA-N
XLogP-0.19
TPSA256.16 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500506.38
LogP ≤ 5-0.19
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

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Related Compounds

2,2,3,3-Tetrakis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid
CID 54068233
2,2-Bis(2,5-dihydroxypyrrol-1-yl)butanedioic acid
CID 54222453
2,2,3,3-Tetrakis(2,3,5-trihydroxypyrrol-1-yl)propanoic acid
CID 91229191

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrakis(2,5-dihydroxypyrrol-1-yl)butanedioic acid?
The IUPAC name of 2,2,3,3-tetrakis(2,5-dihydroxypyrrol-1-yl)butanedioic acid (CID 91431392) is 2,2,3,3-tetrakis(2,5-dihydroxypyrrol-1-yl)butanedioic acid.
What is the SMILES notation for 2,2,3,3-tetrakis(2,5-dihydroxypyrrol-1-yl)butanedioic acid?
The canonical SMILES for 2,2,3,3-tetrakis(2,5-dihydroxypyrrol-1-yl)butanedioic acid is O=C(O)C(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)butanedioic acid?
The InChIKey is VXJYMYSGCHHDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O12/c25-9-1-2-10(26)21(9)19(17(33)34,22-11(27)3-4-12(22)28)20(18(35)36,23-13(29)5-6-14(23)30)24-15(31)7-8-16(24)32/h1-8,25-32H,(H,33,34)(H,35,36).
What are the key properties of 2,2,3,3-tetrakis(2,5-dihydroxypyrrol-1-yl)butanedioic acid?
2,2,3,3-tetrakis(2,5-dihydroxypyrrol-1-yl)butanedioic acid has a molecular weight of 506.38 g/mol, XLogP of -0.19, 7 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)butanedioic acid is sourced from PubChem (CID 91431392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).