MethylN-(4-biphenylylmethyl)-L-cysteinylglycyl-L-valinate | C24H31N3O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CXX2
FormulaC24H31N3O4S
IUPAC InChI Key
QFAWBPLETHINFK-UNMCSNQZSA-N
IUPAC InChI
InChI=1S/C24H31N3O4S/c1-16(2)22(24(30)31-3)27-21(28)14-26-23(29)20(15-32)25-13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,20,22,25,32H,13-15H2,1-3H3,(H,26,29)(H,27,28)/t20-,22-/m0/s1
IUPAC Name
Common NameMethylN-(4-biphenylylmethyl)-L-cysteinylglycyl-L-valinate
Canonical SMILES (Daylight)
SC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)OC)C(C)C)NCc1ccc(cc1)c1ccccc1
Number of atoms63
Net Charge0
Forcefieldmultiple
Molecule ID313692
ChemSpider ID3571842
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 Time1:50:46 (hh:mm:ss)

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