C20H28N6O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JJKX
FormulaC20H28N6O5
IUPAC InChI Key
ILIXATMQBHFEKL-YHAQOWFVSA-N
IUPAC InChI
InChI=1S/C20H28N6O5/c1-9(18(29)22-4)25-20(31)15(26-19(30)10(2)24-11(3)27)7-12-8-23-16-13(12)5-6-14(21)17(16)28/h5-6,8-10,15,23,28H,7,21H2,1-4H3,(H,22,29)(H,24,27)(H,25,31)(H,26,30)/t9-,10-,15-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1ccc(c2O)N)NC(=O)[C@@H](NC(=O)C)C)C
Number of atoms59
Net Charge0
Forcefieldmultiple
Molecule ID1210351
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 Time18:48:34 (hh:mm:ss)

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