C52H89N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FX8J
FormulaC52H89N3O3
IUPAC InChI Key
ANMDZFFWCXSFOW-HVHDRFLOSA-N
IUPAC InChI
InChI=1S/C52H90N3O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-43-53-51(57)42-40-49(55-45-48-47-38-34-33-37-46(47)39-41-50(48)56)52(58)54-44-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-39,41,45,48-49,55H,3-32,35-36,40,42-44H2,1-2H3,(H,53,57)(H,54,58)/b55-45+/t48?,49-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCCCCNC(=O)CC[C@@H](C(=O)NCCCCCCCCCCCCCCCCCC)/[NH]=C/[C@@H]1C(=O)C=Cc2c1cccc2
Number of atoms147
Net Charge0
Forcefieldmultiple
Molecule ID366323
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:14:06 (hh:mm:ss)

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