6-(2,5-dihydroxypyrrol-1-yl)-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid

C22H29N3O7 — CID 90724594

IUPAC6-(2,5-dihydroxypyrrol-1-yl)-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid
SMILESO=C(O)CCCCC(NC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)n1c(O)ccc1O
InChIInChI=1S/C22H29N3O7/c26-17-9-10-18(27)24(17)13-14-5-7-15(8-6-14)22(32)23-16(3-1-2-4-21(30)31)25-19(28)11-12-20(25)29/h9-12,14-16,28-29H,1-8,13H2,(H,23,32)(H,30,31)
InChIKeyZOBZCFODHLZBLE-UHFFFAOYSA-N
MW447.49 g/mol
LogP1.89
Rot. Bonds10

About 6-(2,5-dihydroxypyrrol-1-yl)-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid

6-(2,5-dihydroxypyrrol-1-yl)-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid (PubChem CID 90724594) has the molecular formula C22H29N3O7 and a molecular weight of 447.49 g/mol. Its IUPAC name is 6-(2,5-dihydroxypyrrol-1-yl)-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-(2,5-dihydroxypyrrol-1-yl)-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid
PubChem CID90724594
Molecular FormulaC22H29N3O7
Molecular Weight447.49 g/mol
Exact Mass447.20
IUPAC Name6-(2,5-dihydroxypyrrol-1-yl)-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid
SMILESO=C(O)CCCCC(NC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)n1c(O)ccc1O
InChIInChI=1S/C22H29N3O7/c26-17-9-10-18(27)24(17)13-14-5-7-15(8-6-14)22(32)23-16(3-1-2-4-21(30)31)25-19(28)11-12-20(25)29/h9-12,14-16,28-29H,1-8,13H2,(H,23,32)(H,30,31)
InChIKeyZOBZCFODHLZBLE-UHFFFAOYSA-N
XLogP1.89
TPSA149.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 54541577
(2,5-Dihydroxypyrrol-1-yl) 6-[6-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]hexanoylamino]hexanoate
CID 91053181
1-(2,5-Dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 53810001
(2,5-Dihydroxypyrrol-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboperoxoate
CID 53858941
(2,5-Dihydroxypyrrol-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylate
CID 53868014
(2,5-Dihydroxypyrrol-1-yl) 2-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 53920565
1-[(2,5-Dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 54268545
4-[[3-(2,5-Dihydroxypyrrol-1-yl)-2,5-dioxopyrrol-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 54294139
(2,5-Dihydroxypyrrol-1-yl) 6-[[4-[[(2-iodoacetyl)amino]methyl]cyclohexanecarbonyl]amino]hexanoate
CID 54310852
2-(2,5-Dihydroxypyrrol-1-yl)-1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 54329280
(2,5-Dihydroxypyrrol-1-yl) 4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 54450980
[6-(2,5-Dihydroxypyrrol-1-yl)oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 90767254

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dihydroxypyrrol-1-yl)-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid?
The IUPAC name of 6-(2,5-dihydroxypyrrol-1-yl)-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid (CID 90724594) is 6-(2,5-dihydroxypyrrol-1-yl)-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid.
What is the SMILES notation for 6-(2,5-dihydroxypyrrol-1-yl)-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid?
The canonical SMILES for 6-(2,5-dihydroxypyrrol-1-yl)-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid is O=C(O)CCCCC(NC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)n1c(O)ccc1O.
What is the InChIKey of 6-(2,5-dihydroxypyrrol-1-yl)-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid?
The InChIKey is ZOBZCFODHLZBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O7/c26-17-9-10-18(27)24(17)13-14-5-7-15(8-6-14)22(32)23-16(3-1-2-4-21(30)31)25-19(28)11-12-20(25)29/h9-12,14-16,28-29H,1-8,13H2,(H,23,32)(H,30,31).
What are the key properties of 6-(2,5-dihydroxypyrrol-1-yl)-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid?
6-(2,5-dihydroxypyrrol-1-yl)-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid has a molecular weight of 447.49 g/mol, XLogP of 1.89, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dihydroxypyrrol-1-yl)-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid is sourced from PubChem (CID 90724594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).