4-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]cyclohexane-1-carboxylic acid

C26H39N3O6 — CID 59148282

IUPAC4-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(CCCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C26H39N3O6/c30-22(28-16-18-5-11-21(12-6-18)26(34)35)4-2-1-3-15-27-25(33)20-9-7-19(8-10-20)17-29-23(31)13-14-24(29)32/h13-14,18-21H,1-12,15-17H2,(H,27,33)(H,28,30)(H,34,35)
InChIKeyXZTHRUONYOGHSA-UHFFFAOYSA-N
MW489.61 g/mol
LogP2.40
Rot. Bonds12

About 4-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]cyclohexane-1-carboxylic acid

4-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 59148282) has the molecular formula C26H39N3O6 and a molecular weight of 489.61 g/mol. Its IUPAC name is 4-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID59148282
Molecular FormulaC26H39N3O6
Molecular Weight489.61 g/mol
Exact Mass489.28
IUPAC Name4-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(CCCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C26H39N3O6/c30-22(28-16-18-5-11-21(12-6-18)26(34)35)4-2-1-3-15-27-25(33)20-9-7-19(8-10-20)17-29-23(31)13-14-24(29)32/h13-14,18-21H,1-12,15-17H2,(H,27,33)(H,28,30)(H,34,35)
InChIKeyXZTHRUONYOGHSA-UHFFFAOYSA-N
XLogP2.40
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-(N-Maleimidomethyl)cyclohexane-1-carboxylic Acid
CID 11548799
N-[4-(-Carboxycyclohexylmethyl)]maleamidic Acid
CID 24786937
4-(Maleimidoethyl)cyclohexane carboxylic acid
CID 54129126
Cyclohexanecarboxylic acid, 4-[[[(2Z)-3-carboxy-1-oxo-2-propen-1-yl]amino]methyl]-, trans-
CID 2055304
4-[(3-Carboxyprop-2-enoylamino)methyl]cyclohexane-1-carboxylic acid
CID 6612336
4-[(Prop-2-enoylamino)methyl]cyclohexane-1-carboxylic acid
CID 18757083
4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;4-(hydroxyamino)-4-oxobutanoic acid
CID 21195141
4-[[[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 21470540
4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;pyrrolidine-2,5-dione
CID 21664220
6-(4-((2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl)cyclohexane-1-carboxamido)hexanoic acid
CID 22402159
4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydrochloride
CID 24763399
4-[(Octa-2,4,6-trienoylamino)methyl]cyclohexane-1-carboxylic acid
CID 54016226

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]cyclohexane-1-carboxylic acid (CID 59148282) is 4-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]cyclohexane-1-carboxylic acid is O=C(CCCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is XZTHRUONYOGHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O6/c30-22(28-16-18-5-11-21(12-6-18)26(34)35)4-2-1-3-15-27-25(33)20-9-7-19(8-10-20)17-29-23(31)13-14-24(29)32/h13-14,18-21H,1-12,15-17H2,(H,27,33)(H,28,30)(H,34,35).
What are the key properties of 4-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 489.61 g/mol, XLogP of 2.40, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 59148282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).