C20H28N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XRFC
FormulaC20H28N4O4
IUPAC InChI Key
QSGIHHRAJMVKHL-MNAXFVOCSA-N
IUPAC InChI
InChI=1S/C20H28N4O4/c1-13(18(26)21-4)23-20(28)17(24-19(27)14(2)22-15(3)25)12-8-11-16-9-6-5-7-10-16/h5-11,13-14,17H,12H2,1-4H3,(H,21,26)(H,22,25)(H,23,28)(H,24,27)/b11-8+/t13-,14-,17+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)C)C)C/C=C/c1ccccc1)C
Number of atoms56
Net Charge0
Forcefieldmultiple
Molecule ID1210687
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3 days, 1:47:08 (hh:mm:ss)

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