C20H26BrN5O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeamino acid
Residue Name (RNME)R3HQ
FormulaC20H26BrN5O4
IUPAC InChI Key
TTZFMANPQMJGMV-DINDLPBHSA-N
IUPAC InChI
InChI=1S/C20H26BrN5O4/c1-10(18(28)22-4)25-20(30)17(26-19(29)11(2)24-12(3)27)7-13-9-23-16-8-14(21)5-6-15(13)16/h5-6,8-11,17,23H,7H2,1-4H3,(H,22,28)(H,24,27)(H,25,30)(H,26,29)/t10-,11-,17-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1ccc(c2)Br)NC(=O)[C@@H](NC(=O)C)C)C
Number of atoms56
Net Charge0
Forcefieldmultiple
Molecule ID721650
Visibility Public
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1H NMR Spectrum

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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 Time0:10:04 (hh:mm:ss)

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