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

C22H27N3O7 — CID 58592351

IUPAC(2,5-dioxopyrrol-1-yl) 6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate
SMILESO=C(CCCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)ON1C(=O)C=CC1=O
InChIInChI=1S/C22H27N3O7/c26-17-9-10-18(27)24(17)14-15-5-7-16(8-6-15)22(31)23-13-3-1-2-4-21(30)32-25-19(28)11-12-20(25)29/h9-12,15-16H,1-8,13-14H2,(H,23,31)
InChIKeyIZBUYTLUBJKWSV-UHFFFAOYSA-N
MW445.47 g/mol
LogP0.78
Rot. Bonds10

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

(2,5-dioxopyrrol-1-yl) 6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate (PubChem CID 58592351) has the molecular formula C22H27N3O7 and a molecular weight of 445.47 g/mol. Its IUPAC name is (2,5-dioxopyrrol-1-yl) 6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrol-1-yl) 6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate
PubChem CID58592351
Molecular FormulaC22H27N3O7
Molecular Weight445.47 g/mol
Exact Mass445.18
IUPAC Name(2,5-dioxopyrrol-1-yl) 6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate
SMILESO=C(CCCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)ON1C(=O)C=CC1=O
InChIInChI=1S/C22H27N3O7/c26-17-9-10-18(27)24(17)14-15-5-7-16(8-6-15)22(31)23-13-3-1-2-4-21(30)32-25-19(28)11-12-20(25)29/h9-12,15-16H,1-8,13-14H2,(H,23,31)
InChIKeyIZBUYTLUBJKWSV-UHFFFAOYSA-N
XLogP0.78
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 50.78
H-Bond Donors ≤ 51
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

Succinimidyl 4-(N-maleimidomethyl)cyclohexanecarboxylate
CID 125175
N-Succinimidyl 6-[[4-(N-Maleimidomethyl)cyclohexyl]carboxamido]hexanoate
CID 3564731
Pyrrolidin-1-yl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 58185086
(2,5-Dioxopyrrol-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 11652864
(2,5-Dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboperoxoate
CID 20089730
4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;4-(hydroxyamino)-4-oxobutanoic acid
CID 21195141
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-(((4-(((2,5-Dioxopyrrolidin-1-yl)oxy)carbonyl)cyclohexyl)methyl)amino)-4-oxobut-2-enoic acid
CID 56650174
Sodium (2,5-dioxopyrrolidin-4-id-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 58165834
4-[[[4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 59148260
4-[[6-[[4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 59148282

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrol-1-yl) 6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate?
The IUPAC name of (2,5-dioxopyrrol-1-yl) 6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate (CID 58592351) is (2,5-dioxopyrrol-1-yl) 6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrol-1-yl) 6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate?
The canonical SMILES for (2,5-dioxopyrrol-1-yl) 6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate is O=C(CCCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)ON1C(=O)C=CC1=O.
What is the InChIKey of (2,5-dioxopyrrol-1-yl) 6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate?
The InChIKey is IZBUYTLUBJKWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O7/c26-17-9-10-18(27)24(17)14-15-5-7-16(8-6-15)22(31)23-13-3-1-2-4-21(30)32-25-19(28)11-12-20(25)29/h9-12,15-16H,1-8,13-14H2,(H,23,31).
What are the key properties of (2,5-dioxopyrrol-1-yl) 6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate?
(2,5-dioxopyrrol-1-yl) 6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate has a molecular weight of 445.47 g/mol, XLogP of 0.78, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrol-1-yl) 6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate is sourced from PubChem (CID 58592351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).