bis[2-(cyclohexanecarbonylamino)-2-oxoethyl] (E)-but-2-enedioate

C22H30N2O8 — CID 55355546

IUPACbis[2-(cyclohexanecarbonylamino)-2-oxoethyl] (E)-but-2-enedioate
SMILESO=C(COC(=O)/C=C/C(=O)OCC(=O)NC(=O)C1CCCCC1)NC(=O)C1CCCCC1
InChIInChI=1S/C22H30N2O8/c25-17(23-21(29)15-7-3-1-4-8-15)13-31-19(27)11-12-20(28)32-14-18(26)24-22(30)16-9-5-2-6-10-16/h11-12,15-16H,1-10,13-14H2,(H,23,25,29)(H,24,26,30)/b12-11+
InChIKeyRBBQVIRXPKMMHI-VAWYXSNFSA-N
MW450.49 g/mol
LogP1.08
Rot. Bonds8

About bis[2-(cyclohexanecarbonylamino)-2-oxoethyl] (E)-but-2-enedioate

bis[2-(cyclohexanecarbonylamino)-2-oxoethyl] (E)-but-2-enedioate (PubChem CID 55355546) has the molecular formula C22H30N2O8 and a molecular weight of 450.49 g/mol. Its IUPAC name is bis[2-(cyclohexanecarbonylamino)-2-oxoethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[2-(cyclohexanecarbonylamino)-2-oxoethyl] (E)-but-2-enedioate
PubChem CID55355546
Molecular FormulaC22H30N2O8
Molecular Weight450.49 g/mol
Exact Mass450.20
IUPAC Namebis[2-(cyclohexanecarbonylamino)-2-oxoethyl] (E)-but-2-enedioate
SMILESO=C(COC(=O)/C=C/C(=O)OCC(=O)NC(=O)C1CCCCC1)NC(=O)C1CCCCC1
InChIInChI=1S/C22H30N2O8/c25-17(23-21(29)15-7-3-1-4-8-15)13-31-19(27)11-12-20(28)32-14-18(26)24-22(30)16-9-5-2-6-10-16/h11-12,15-16H,1-10,13-14H2,(H,23,25,29)(H,24,26,30)/b12-11+
InChIKeyRBBQVIRXPKMMHI-VAWYXSNFSA-N
XLogP1.08
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[2-(cyclohexanecarbonylamino)-2-oxoethyl] (E)-but-2-enedioate?
The IUPAC name of bis[2-(cyclohexanecarbonylamino)-2-oxoethyl] (E)-but-2-enedioate (CID 55355546) is bis[2-(cyclohexanecarbonylamino)-2-oxoethyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[2-(cyclohexanecarbonylamino)-2-oxoethyl] (E)-but-2-enedioate?
The canonical SMILES for bis[2-(cyclohexanecarbonylamino)-2-oxoethyl] (E)-but-2-enedioate is O=C(COC(=O)/C=C/C(=O)OCC(=O)NC(=O)C1CCCCC1)NC(=O)C1CCCCC1.
What is the InChIKey of bis[2-(cyclohexanecarbonylamino)-2-oxoethyl] (E)-but-2-enedioate?
The InChIKey is RBBQVIRXPKMMHI-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H30N2O8/c25-17(23-21(29)15-7-3-1-4-8-15)13-31-19(27)11-12-20(28)32-14-18(26)24-22(30)16-9-5-2-6-10-16/h11-12,15-16H,1-10,13-14H2,(H,23,25,29)(H,24,26,30)/b12-11+.
What are the key properties of bis[2-(cyclohexanecarbonylamino)-2-oxoethyl] (E)-but-2-enedioate?
bis[2-(cyclohexanecarbonylamino)-2-oxoethyl] (E)-but-2-enedioate has a molecular weight of 450.49 g/mol, XLogP of 1.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(cyclohexanecarbonylamino)-2-oxoethyl] (E)-but-2-enedioate is sourced from PubChem (CID 55355546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).