N~2~-{[(1S)-6-Methoxy-3-oxo-2,3-dihydro-1H-inden-1-yl]acetyl-N-{(2S)-1-[(4-methylbenzyl)amino]-1-oxo-4-phenyl-2-butanyl-L-threoninamide | C34H39N3O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LZT
FormulaC34H39N3O6
IUPAC InChI Key
XTNVDVZDMWYKHD-TWQSKLGKSA-N
IUPAC InChI
InChI=1S/C34H39N3O6/c1-21-9-11-24(12-10-21)20-35-33(41)29(16-13-23-7-5-4-6-8-23)36-34(42)32(22(2)38)37-31(40)18-25-17-30(39)27-15-14-26(43-3)19-28(25)27/h4-12,14-15,19,22,25,29,32,38H,13,16-18,20H2,1-3H3,(H,35,41)(H,36,42)(H,37,40)/t22-,25+,29+,32+/m1/s1
IUPAC Name
Common NameN~2~-{[(1S)-6-Methoxy-3-oxo-2,3-dihydro-1H-inden-1-yl]acetyl-N-{(2S)-1-[(4-methylbenzyl)amino]-1-oxo-4-phenyl-2-butanyl-L-threoninamide
Canonical SMILES (Daylight)
COc1ccc2c(c1)[C@H](CC(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C)CCc1ccccc1)[C@H](O)C)CC2=O
Number of atoms82
Net Charge0
Forcefieldmultiple
Molecule ID15054
ChemSpider ID26325728
PDB hetId LZT
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 Time0:19:15 (hh:mm:ss)

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