C21H29N5O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3S6U
FormulaC21H29N5O5
IUPAC InChI Key
YQVRDEJHCMZHLG-OAVHHTNSSA-N
IUPAC InChI
InChI=1S/C21H29N5O5/c1-11(19(28)22-4)25-21(30)18(26-20(29)12(2)24-13(3)27)8-14-10-23-17-7-6-15(31-5)9-16(14)17/h6-7,9-12,18,23H,8H2,1-5H3,(H,22,28)(H,24,27)(H,25,30)(H,26,29)/t11-,12-,18+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2c1cc(OC)cc2)NC(=O)[C@@H](NC(=O)C)C)C
Number of atoms60
Net Charge0
Forcefieldmultiple
Molecule ID1210718
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 Time3 days, 7:43:07 (hh:mm:ss)

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