2-(4-aminobutyl)-2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]propanedioic acid

C18H26N2O6 — CID 68764613

IUPAC2-(4-aminobutyl)-2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]propanedioic acid
SMILESNCCCCC(C(=O)O)(C(=O)O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C18H26N2O6/c19-10-2-1-9-18(16(23)24,17(25)26)13-5-3-12(4-6-13)11-20-14(21)7-8-15(20)22/h7-8,12-13H,1-6,9-11,19H2,(H,23,24)(H,25,26)
InChIKeyUKCHVKQGQRXLKX-UHFFFAOYSA-N
MW366.41 g/mol
LogP1.00
Rot. Bonds9

About 2-(4-aminobutyl)-2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]propanedioic acid

2-(4-aminobutyl)-2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]propanedioic acid (PubChem CID 68764613) has the molecular formula C18H26N2O6 and a molecular weight of 366.41 g/mol. Its IUPAC name is 2-(4-aminobutyl)-2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]propanedioic acid.

Molecular Properties

Compound Name2-(4-aminobutyl)-2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]propanedioic acid
PubChem CID68764613
Molecular FormulaC18H26N2O6
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Name2-(4-aminobutyl)-2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]propanedioic acid
SMILESNCCCCC(C(=O)O)(C(=O)O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C18H26N2O6/c19-10-2-1-9-18(16(23)24,17(25)26)13-5-3-12(4-6-13)11-20-14(21)7-8-15(20)22/h7-8,12-13H,1-6,9-11,19H2,(H,23,24)(H,25,26)
InChIKeyUKCHVKQGQRXLKX-UHFFFAOYSA-N
XLogP1.00
TPSA138.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6-(4-((2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl)cyclohexane-1-carboxamido)hexanoic acid
CID 22402159
4-[[[4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 59148260
4-[(2,5-Dioxopyrrol-1-yl)methyl]-1-octadecylcyclohexane-1-carboxylic acid
CID 67530987
4-[[[1-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 68742266
2-Aminooxycarbonyl-2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoic acid
CID 69159352
1-Carbamoyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 69296392
Carboxy 6-amino-2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate
CID 117973399
Carboxy 6-amino-6-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate
CID 130404199
4-[[6-(2,5-Dioxopyrrol-1-yl)hexanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 135339901
2-(4-Aminobutyl)-8-(2,5-dioxopyrrol-1-yl)-3-oxooctanoic acid
CID 145776194
7-Amino-7-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]heptanoic acid
CID 87567198

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutyl)-2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]propanedioic acid?
The IUPAC name of 2-(4-aminobutyl)-2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]propanedioic acid (CID 68764613) is 2-(4-aminobutyl)-2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]propanedioic acid.
What is the SMILES notation for 2-(4-aminobutyl)-2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]propanedioic acid?
The canonical SMILES for 2-(4-aminobutyl)-2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]propanedioic acid is NCCCCC(C(=O)O)(C(=O)O)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 2-(4-aminobutyl)-2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]propanedioic acid?
The InChIKey is UKCHVKQGQRXLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O6/c19-10-2-1-9-18(16(23)24,17(25)26)13-5-3-12(4-6-13)11-20-14(21)7-8-15(20)22/h7-8,12-13H,1-6,9-11,19H2,(H,23,24)(H,25,26).
What are the key properties of 2-(4-aminobutyl)-2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]propanedioic acid?
2-(4-aminobutyl)-2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]propanedioic acid has a molecular weight of 366.41 g/mol, XLogP of 1.00, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutyl)-2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]propanedioic acid is sourced from PubChem (CID 68764613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).