C20H27N5O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0NG7
FormulaC20H27N5O5
IUPAC InChI Key
WAAVAYSSYIWELL-PGUXBMHVSA-N
IUPAC InChI
InChI=1S/C20H27N5O5/c1-10(18(28)21-4)24-20(30)15(25-19(29)11(2)23-12(3)26)8-13-9-22-14-6-5-7-16(27)17(13)14/h5-7,9-11,15,22,27H,8H2,1-4H3,(H,21,28)(H,23,26)(H,24,30)(H,25,29)/t10-,11-,15-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1c(O)ccc2)NC(=O)[C@@H](NC(=O)C)C)C
Number of atoms57
Net Charge0
Forcefieldmultiple
Molecule ID1210398
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time1 day, 5:49:02 (hh:mm:ss)

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