4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxobutanoic acid

C20H22N2O12 — CID 54193058

IUPAC4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxobutanoic acid
SMILESO=C(O)CC(C(=O)OC1CCC1OC(=O)C(CC(=O)O)n1c(O)ccc1O)n1c(O)ccc1O
InChIInChI=1S/C20H22N2O12/c23-13-3-4-14(24)21(13)9(7-17(27)28)19(31)33-11-1-2-12(11)34-20(32)10(8-18(29)30)22-15(25)5-6-16(22)26/h3-6,9-12,23-26H,1-2,7-8H2,(H,27,28)(H,29,30)
InChIKeyPJVREKGMEMCBLC-UHFFFAOYSA-N
MW482.40 g/mol
LogP0.46
Rot. Bonds10

About 4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxobutanoic acid

4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxobutanoic acid (PubChem CID 54193058) has the molecular formula C20H22N2O12 and a molecular weight of 482.40 g/mol. Its IUPAC name is 4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxobutanoic acid
PubChem CID54193058
Molecular FormulaC20H22N2O12
Molecular Weight482.40 g/mol
Exact Mass482.12
IUPAC Name4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxobutanoic acid
SMILESO=C(O)CC(C(=O)OC1CCC1OC(=O)C(CC(=O)O)n1c(O)ccc1O)n1c(O)ccc1O
InChIInChI=1S/C20H22N2O12/c23-13-3-4-14(24)21(13)9(7-17(27)28)19(31)33-11-1-2-12(11)34-20(32)10(8-18(29)30)22-15(25)5-6-16(22)26/h3-6,9-12,23-26H,1-2,7-8H2,(H,27,28)(H,29,30)
InChIKeyPJVREKGMEMCBLC-UHFFFAOYSA-N
XLogP0.46
TPSA217.98 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500482.40
LogP ≤ 50.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Related Compounds

4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxycyclobutyl] butanedioate
CID 53686710
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
2-(2,5-Dihydroxypyrrol-1-yl)butanedioic acid
CID 54377837
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
(2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-hydroxybutanoic acid
CID 53877717
2-[(3S)-3-carboxy-3-(2,5-dihydroxypyrrol-1-yl)propoxy]butanedioic acid
CID 90846201
Bis(2,5-dihydroxypyrrol-1-yl) 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate
CID 90858253
Dipropyl 2-(2,5-dihydroxypyrrol-1-yl)butanedioate
CID 90929767
Dimethyl 2-(2,5-dihydroxypyrrol-1-yl)butanedioate
CID 90938477
3-(2,5-Dihydroxypyrrol-1-yl)oxolane-2,5-dione
CID 91230103
(2S)-2-(2,5-dihydroxypyrrol-1-yl)butanedioic acid
CID 91316128

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxobutanoic acid?
The IUPAC name of 4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxobutanoic acid (CID 54193058) is 4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxobutanoic acid is O=C(O)CC(C(=O)OC1CCC1OC(=O)C(CC(=O)O)n1c(O)ccc1O)n1c(O)ccc1O.
What is the InChIKey of 4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxobutanoic acid?
The InChIKey is PJVREKGMEMCBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O12/c23-13-3-4-14(24)21(13)9(7-17(27)28)19(31)33-11-1-2-12(11)34-20(32)10(8-18(29)30)22-15(25)5-6-16(22)26/h3-6,9-12,23-26H,1-2,7-8H2,(H,27,28)(H,29,30).
What are the key properties of 4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxobutanoic acid?
4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxobutanoic acid has a molecular weight of 482.40 g/mol, XLogP of 0.46, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 54193058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).