C20H30N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VZ2M
FormulaC20H30N4O4
IUPAC InChI Key
PZFCUVUOTBZHNZ-ZQIUZPCESA-N
IUPAC InChI
InChI=1S/C20H30N4O4/c1-11-7-8-16(9-12(11)2)10-17(20(28)23-13(3)18(26)21-6)24-19(27)14(4)22-15(5)25/h7-9,13-14,17H,10H2,1-6H3,(H,21,26)(H,22,25)(H,23,28)(H,24,27)/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)Cc1ccc(c(c1)C)C)C
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID1210495
Visibility Public
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Format

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2 days, 10:49:17 (hh:mm:ss)

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