4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfobutanoic acid

C20H22N2O18S2 — CID 54524049

IUPAC4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfobutanoic acid
SMILESO=C(O)CC(C(=O)OC1CCC1OC(=O)C(CC(=O)O)(n1c(O)ccc1O)S(=O)(=O)O)(n1c(O)ccc1O)S(=O)(=O)O
InChIInChI=1S/C20H22N2O18S2/c23-11-3-4-12(24)21(11)19(7-15(27)28,41(33,34)35)17(31)39-9-1-2-10(9)40-18(32)20(8-16(29)30,42(36,37)38)22-13(25)5-6-14(22)26/h3-6,9-10,23-26H,1-2,7-8H2,(H,27,28)(H,29,30)(H,33,34,35)(H,36,37,38)
InChIKeyYRWGUCWEQYQBFC-UHFFFAOYSA-N
MW642.53 g/mol
LogP-1.54
Rot. Bonds12

About 4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfobutanoic acid

4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfobutanoic acid (PubChem CID 54524049) has the molecular formula C20H22N2O18S2 and a molecular weight of 642.53 g/mol. Its IUPAC name is 4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfobutanoic acid.

Molecular Properties

Compound Name4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfobutanoic acid
PubChem CID54524049
Molecular FormulaC20H22N2O18S2
Molecular Weight642.53 g/mol
Exact Mass642.03
IUPAC Name4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfobutanoic acid
SMILESO=C(O)CC(C(=O)OC1CCC1OC(=O)C(CC(=O)O)(n1c(O)ccc1O)S(=O)(=O)O)(n1c(O)ccc1O)S(=O)(=O)O
InChIInChI=1S/C20H22N2O18S2/c23-11-3-4-12(24)21(11)19(7-15(27)28,41(33,34)35)17(31)39-9-1-2-10(9)40-18(32)20(8-16(29)30,42(36,37)38)22-13(25)5-6-14(22)26/h3-6,9-10,23-26H,1-2,7-8H2,(H,27,28)(H,29,30)(H,33,34,35)(H,36,37,38)
InChIKeyYRWGUCWEQYQBFC-UHFFFAOYSA-N
XLogP-1.54
TPSA326.72 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.53
LogP ≤ 5-1.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-[3-Carboxy-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]oxyethoxy]-3-(2,5-dihydroxypyrrol-1-yl)-4-oxobutanoic acid
CID 53924939
4-[2-[3-Carboxy-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoyl]oxyethoxy]-3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfobutanoic acid
CID 54160979
4-[2-[3-Carboxy-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxobutanoic acid
CID 54193058
3-[[2-Carboxy-1-(2,5-dihydroxypyrrol-1-yl)-1-sulfoethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid
CID 57129339
1-[4-[2-[4-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoyl]oxycyclobutyl]oxy-4-oxobutanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53845896
2-(2,5-Dihydroxypyrrol-1-yl)-2-sulfobutanedioic acid
CID 53880035
2-(2,5-Dihydroxypyrrol-1-yl)-2,3-disulfobutanedioic acid
CID 90742588
3,3-Bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)-4-(2-hydroxyethoxy)-4-oxobutanoic acid
CID 123615215

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfobutanoic acid?
The IUPAC name of 4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfobutanoic acid (CID 54524049) is 4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfobutanoic acid.
What is the SMILES notation for 4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfobutanoic acid?
The canonical SMILES for 4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfobutanoic acid is O=C(O)CC(C(=O)OC1CCC1OC(=O)C(CC(=O)O)(n1c(O)ccc1O)S(=O)(=O)O)(n1c(O)ccc1O)S(=O)(=O)O.
What is the InChIKey of 4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfobutanoic acid?
The InChIKey is YRWGUCWEQYQBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O18S2/c23-11-3-4-12(24)21(11)19(7-15(27)28,41(33,34)35)17(31)39-9-1-2-10(9)40-18(32)20(8-16(29)30,42(36,37)38)22-13(25)5-6-14(22)26/h3-6,9-10,23-26H,1-2,7-8H2,(H,27,28)(H,29,30)(H,33,34,35)(H,36,37,38).
What are the key properties of 4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfobutanoic acid?
4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfobutanoic acid has a molecular weight of 642.53 g/mol, XLogP of -1.54, 12 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfobutanoic acid is sourced from PubChem (CID 54524049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).