4-O-[4-[4-[[4-[(4-acetylcyclohexanecarbonyl)amino]cyclohexyl]carbamoyl]cyclohexanecarbonyl]oxybutyl] 1-O-(4-methoxybutyl) cyclohexane-1,4-dicarboxylate

C40H64N2O10 — CID 140517688

IUPAC4-O-[4-[4-[[4-[(4-acetylcyclohexanecarbonyl)amino]cyclohexyl]carbamoyl]cyclohexanecarbonyl]oxybutyl] 1-O-(4-methoxybutyl) cyclohexane-1,4-dicarboxylate
SMILESCOCCCCOC(=O)C1CCC(C(=O)OCCCCOC(=O)C2CCC(C(=O)NC3CCC(NC(=O)C4CCC(C(C)=O)CC4)CC3)CC2)CC1
InChIInChI=1S/C40H64N2O10/c1-27(43)28-7-9-29(10-8-28)36(44)41-34-19-21-35(22-20-34)42-37(45)30-11-13-31(14-12-30)38(46)51-25-5-6-26-52-40(48)33-17-15-32(16-18-33)39(47)50-24-4-3-23-49-2/h28-35H,3-26H2,1-2H3,(H,41,44)(H,42,45)
InChIKeyPFJHAGWPYVRQMJ-UHFFFAOYSA-N
MW732.96 g/mol
LogP5.37
Rot. Bonds18

About 4-O-[4-[4-[[4-[(4-acetylcyclohexanecarbonyl)amino]cyclohexyl]carbamoyl]cyclohexanecarbonyl]oxybutyl] 1-O-(4-methoxybutyl) cyclohexane-1,4-dicarboxylate

4-O-[4-[4-[[4-[(4-acetylcyclohexanecarbonyl)amino]cyclohexyl]carbamoyl]cyclohexanecarbonyl]oxybutyl] 1-O-(4-methoxybutyl) cyclohexane-1,4-dicarboxylate (PubChem CID 140517688) has the molecular formula C40H64N2O10 and a molecular weight of 732.96 g/mol. Its IUPAC name is 4-O-[4-[4-[[4-[(4-acetylcyclohexanecarbonyl)amino]cyclohexyl]carbamoyl]cyclohexanecarbonyl]oxybutyl] 1-O-(4-methoxybutyl) cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[4-[4-[[4-[(4-acetylcyclohexanecarbonyl)amino]cyclohexyl]carbamoyl]cyclohexanecarbonyl]oxybutyl] 1-O-(4-methoxybutyl) cyclohexane-1,4-dicarboxylate
PubChem CID140517688
Molecular FormulaC40H64N2O10
Molecular Weight732.96 g/mol
Exact Mass732.46
IUPAC Name4-O-[4-[4-[[4-[(4-acetylcyclohexanecarbonyl)amino]cyclohexyl]carbamoyl]cyclohexanecarbonyl]oxybutyl] 1-O-(4-methoxybutyl) cyclohexane-1,4-dicarboxylate
SMILESCOCCCCOC(=O)C1CCC(C(=O)OCCCCOC(=O)C2CCC(C(=O)NC3CCC(NC(=O)C4CCC(C(C)=O)CC4)CC3)CC2)CC1
InChIInChI=1S/C40H64N2O10/c1-27(43)28-7-9-29(10-8-28)36(44)41-34-19-21-35(22-20-34)42-37(45)30-11-13-31(14-12-30)38(46)51-25-5-6-26-52-40(48)33-17-15-32(16-18-33)39(47)50-24-4-3-23-49-2/h28-35H,3-26H2,1-2H3,(H,41,44)(H,42,45)
InChIKeyPFJHAGWPYVRQMJ-UHFFFAOYSA-N
XLogP5.37
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.96
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-O-[4-[4-[[4-[(4-acetylcyclohexanecarbonyl)amino]cyclohexyl]carbamoyl]cyclohexanecarbonyl]oxybutyl] 1-O-(4-methoxybutyl) cyclohexane-1,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[4-[4-[[4-[(4-acetylcyclohexanecarbonyl)amino]cyclohexyl]carbamoyl]cyclohexanecarbonyl]oxybutyl] 1-O-(4-methoxybutyl) cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-[4-[4-[[4-[(4-acetylcyclohexanecarbonyl)amino]cyclohexyl]carbamoyl]cyclohexanecarbonyl]oxybutyl] 1-O-(4-methoxybutyl) cyclohexane-1,4-dicarboxylate (CID 140517688) is 4-O-[4-[4-[[4-[(4-acetylcyclohexanecarbonyl)amino]cyclohexyl]carbamoyl]cyclohexanecarbonyl]oxybutyl] 1-O-(4-methoxybutyl) cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[4-[4-[[4-[(4-acetylcyclohexanecarbonyl)amino]cyclohexyl]carbamoyl]cyclohexanecarbonyl]oxybutyl] 1-O-(4-methoxybutyl) cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-[4-[4-[[4-[(4-acetylcyclohexanecarbonyl)amino]cyclohexyl]carbamoyl]cyclohexanecarbonyl]oxybutyl] 1-O-(4-methoxybutyl) cyclohexane-1,4-dicarboxylate is COCCCCOC(=O)C1CCC(C(=O)OCCCCOC(=O)C2CCC(C(=O)NC3CCC(NC(=O)C4CCC(C(C)=O)CC4)CC3)CC2)CC1.
What is the InChIKey of 4-O-[4-[4-[[4-[(4-acetylcyclohexanecarbonyl)amino]cyclohexyl]carbamoyl]cyclohexanecarbonyl]oxybutyl] 1-O-(4-methoxybutyl) cyclohexane-1,4-dicarboxylate?
The InChIKey is PFJHAGWPYVRQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64N2O10/c1-27(43)28-7-9-29(10-8-28)36(44)41-34-19-21-35(22-20-34)42-37(45)30-11-13-31(14-12-30)38(46)51-25-5-6-26-52-40(48)33-17-15-32(16-18-33)39(47)50-24-4-3-23-49-2/h28-35H,3-26H2,1-2H3,(H,41,44)(H,42,45).
What are the key properties of 4-O-[4-[4-[[4-[(4-acetylcyclohexanecarbonyl)amino]cyclohexyl]carbamoyl]cyclohexanecarbonyl]oxybutyl] 1-O-(4-methoxybutyl) cyclohexane-1,4-dicarboxylate?
4-O-[4-[4-[[4-[(4-acetylcyclohexanecarbonyl)amino]cyclohexyl]carbamoyl]cyclohexanecarbonyl]oxybutyl] 1-O-(4-methoxybutyl) cyclohexane-1,4-dicarboxylate has a molecular weight of 732.96 g/mol, XLogP of 5.37, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-[4-[[4-[(4-acetylcyclohexanecarbonyl)amino]cyclohexyl]carbamoyl]cyclohexanecarbonyl]oxybutyl] 1-O-(4-methoxybutyl) cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 140517688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).