C22H34N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5C1B
FormulaC22H34N4O4
IUPAC InChI Key
LFNNXNGDARUZQR-SUNYJGFJSA-N
IUPAC InChI
InChI=1S/C22H34N4O4/c1-13(19(28)23-7)25-21(30)18(26-20(29)14(2)24-15(3)27)12-16-8-10-17(11-9-16)22(4,5)6/h8-11,13-14,18H,12H2,1-7H3,(H,23,28)(H,24,27)(H,25,30)(H,26,29)/t13-,14-,18+/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)Cc1ccc(cc1)C(C)(C)C)C
Number of atoms64
Net Charge0
Forcefieldmultiple
Molecule ID1210745
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time3 days, 15:34:30 (hh:mm:ss)

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