L-Phenylalanyl-L-phenylalaninamide | C18H21N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeamino acid
Residue Name (RNME)C1O9
FormulaC18H21N3O2
IUPAC InChI Key
XXPXQEQOAZMUDD-HOTGVXAUSA-N
IUPAC InChI
InChI=1S/C18H21N3O2/c19-15(11-13-7-3-1-4-8-13)18(23)21-16(17(20)22)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,19H2,(H2,20,22)(H,21,23)/t15-,16-/m0/s1
IUPAC Name
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanamide
Common NameL-Phenylalanyl-L-phenylalaninamide
Canonical SMILES (Daylight)
NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)Cc1ccccc1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID328105
ChemSpider ID76809
Visibility Public
Molecule Tags

Format

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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 Time1 day, 8:39:06 (hh:mm:ss)

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