(2,5-dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-methylhexanoate

C15H18N2O6 — CID 90686837

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-methylhexanoate
SMILESCCC(CC(C)C(=O)On1c(O)ccc1O)N1C(=O)C=CC1=O
InChIInChI=1S/C15H18N2O6/c1-3-10(16-11(18)4-5-12(16)19)8-9(2)15(22)23-17-13(20)6-7-14(17)21/h4-7,9-10,20-21H,3,8H2,1-2H3
InChIKeyJSAPNGFUZFPVMX-UHFFFAOYSA-N
MW322.32 g/mol
LogP0.58
Rot. Bonds6

About (2,5-dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-methylhexanoate

(2,5-dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-methylhexanoate (PubChem CID 90686837) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-methylhexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-methylhexanoate
PubChem CID90686837
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-methylhexanoate
SMILESCCC(CC(C)C(=O)On1c(O)ccc1O)N1C(=O)C=CC1=O
InChIInChI=1S/C15H18N2O6/c1-3-10(16-11(18)4-5-12(16)19)8-9(2)15(22)23-17-13(20)6-7-14(17)21/h4-7,9-10,20-21H,3,8H2,1-2H3
InChIKeyJSAPNGFUZFPVMX-UHFFFAOYSA-N
XLogP0.58
TPSA109.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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) 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 53720774
(2,5-Dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 53902524
(2,5-Dihydroxypyrrol-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 54539923
(2,5-Dihydroxypyrrol-1-yl) 6-[6-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]hexanoylamino]hexanoate
CID 91053181
(2,5-Dihydroxypyrrol-1-yl) 6-(6-deuteriohexan-2-ylamino)-6-oxohexanoate
CID 91158670
(2,5-Dioxopyrrol-1-yl) 2-(2,5-dihydroxypyrrol-1-yl)propanoate
CID 53638151
(2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-methylpentanoate
CID 53696439
(2,5-Dihydroxypyrrol-1-yl) 4-[6-(prop-2-enoylamino)hexanoylamino]butanoate
CID 53710762
(2,5-Dihydroxypyrrol-1-yl) 6-(2-methylprop-2-enoylamino)hexanoate
CID 53745223
(2,5-Dihydroxypyrrol-1-yl) 1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 53806879
(2,5-Dihydroxypyrrol-1-yl) cyclopentanecarboxylate
CID 53810990

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-methylhexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-methylhexanoate (CID 90686837) is (2,5-dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-methylhexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-methylhexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-methylhexanoate is CCC(CC(C)C(=O)On1c(O)ccc1O)N1C(=O)C=CC1=O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-methylhexanoate?
The InChIKey is JSAPNGFUZFPVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6/c1-3-10(16-11(18)4-5-12(16)19)8-9(2)15(22)23-17-13(20)6-7-14(17)21/h4-7,9-10,20-21H,3,8H2,1-2H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-methylhexanoate?
(2,5-dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-methylhexanoate has a molecular weight of 322.32 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-methylhexanoate is sourced from PubChem (CID 90686837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).