Nalpha-[(Benzyloxy)carbonyl]-N-[(2S)-4-hydroxy-3-oxo-1-phenyl-2-butanyl]-L-phenylalaninamide | C27H28N2O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)E37L
FormulaC27H28N2O5
IUPAC InChI Key
OACUXIVGLLCILS-ZEQRLZLVSA-N
IUPAC InChI
InChI=1S/C27H28N2O5/c30-18-25(31)23(16-20-10-4-1-5-11-20)28-26(32)24(17-21-12-6-2-7-13-21)29-27(33)34-19-22-14-8-3-9-15-22/h1-15,23-24,30H,16-19H2,(H,28,32)(H,29,33)/t23-,24-/m0/s1
IUPAC Name
phenylmethyl N-[(2S)-1-[[(2S)-4-hydroxy-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Common NameNalpha-[(Benzyloxy)carbonyl]-N-[(2S)-4-hydroxy-3-oxo-1-phenyl-2-butanyl]-L-phenylalaninamide
Canonical SMILES (Daylight)
OCC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)Cc1ccccc1
Number of atoms62
Net Charge0
Forcefieldmultiple
Molecule ID313931
ChemSpider ID4451401
ChEMBL ID 261723
PDB hetId T10
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time0:04:07 (hh:mm:ss)

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