C21H29N5O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2RZB
FormulaC21H29N5O4
IUPAC InChI Key
BKQYEOGNXOMGKM-ZJNRKIDTSA-N
IUPAC InChI
InChI=1S/C21H29N5O4/c1-11-6-7-17-16(8-11)15(10-23-17)9-18(21(30)25-12(2)19(28)22-5)26-20(29)13(3)24-14(4)27/h6-8,10,12-13,18,23H,9H2,1-5H3,(H,22,28)(H,24,27)(H,25,30)(H,26,29)/t12-,13-,18+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2c1cc(C)cc2)NC(=O)[C@@H](NC(=O)C)C)C
Number of atoms59
Net Charge0
Forcefieldmultiple
Molecule ID1210728
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 Time3 days, 11:45:40 (hh:mm:ss)

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