C20H27N5O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DPXE
FormulaC20H27N5O5
IUPAC InChI Key
CYECQJXMFJYNMA-XMZIXOGTSA-N
IUPAC InChI
InChI=1S/C20H27N5O5/c1-10(17(27)21-4)23-20(30)16(25-18(28)11(2)22-12(3)26)9-14-13-7-5-6-8-15(13)24-19(14)29/h5-8,10-11,16,24,29H,9H2,1-4H3,(H,21,27)(H,22,26)(H,23,30)(H,25,28)/t10-,11-,16+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@@H](Cc1c(O)[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)C)C)C
Number of atoms57
Net Charge0
Forcefieldmultiple
Molecule ID1210662
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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Current Processing StateCompleted
Total Processing Time2 days, 18:35:26 (hh:mm:ss)

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