C29H32N4O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeamino acid
Residue Name (RNME)LDNK
FormulaC29H32N4O6
IUPAC InChI Key
UMUOEWLKQLRZOH-DPOKWSEZSA-N
IUPAC InChI
InChI=1S/C29H32N4O6/c1-17(27(36)30-4)32-29(38)25(33-28(37)18(2)31-19(3)34)21-15-23(20-11-7-5-8-12-20)26(35)24(16-21)39-22-13-9-6-10-14-22/h5-18,25,35H,1-4H3,(H,30,36)(H,31,34)(H,32,38)(H,33,37)/t17-,18-,25+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@@H](c1cc(Oc2ccccc2)c(c(c1)c1ccccc1)O)NC(=O)[C@@H](NC(=O)C)C)C
Number of atoms71
Net Charge0
Forcefieldmultiple
Molecule ID701666
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:13:08 (hh:mm:ss)

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