Nalpha-[(Benzyloxy)carbonyl]-N-[(2S,3E)-5,6-dioxo-3-hexen-2-yl]-D-phenylalaninamide | C23H24N2O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)RID2
FormulaC23H24N2O5
IUPAC InChI Key
NOXVWFAAXREWMI-GURWAVDKSA-N
IUPAC InChI
InChI=1S/C23H24N2O5/c1-17(12-13-20(27)15-26)24-22(28)21(14-18-8-4-2-5-9-18)25-23(29)30-16-19-10-6-3-7-11-19/h2-13,15,17,21H,14,16H2,1H3,(H,24,28)(H,25,29)/b13-12+/t17-,21+/m0/s1
IUPAC Name
phenylmethyl N-[(2R)-1-[[(E,2S)-5,6-dioxohex-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Common NameNalpha-[(Benzyloxy)carbonyl]-N-[(2S,3E)-5,6-dioxo-3-hexen-2-yl]-D-phenylalaninamide
Canonical SMILES (Daylight)
O=CC(=O)/C=C/[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C
Number of atoms54
Net Charge0
Forcefieldmultiple
Molecule ID301521
ChemSpider ID4449820
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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Topology History

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 Time0:04:05 (hh:mm:ss)

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