(2R)-2-(3-Biphenylyl)-N-{(2R)-2-hydroxy-3-[(2-pyridinylsulfonyl)amino]propyl-4-methylpentanamide | C26H31N3O4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)09GU
FormulaC26H31N3O4S
IUPAC InChI Key
VEHWZTSYTSXDOS-DNQXCXABSA-N
IUPAC InChI
InChI=1S/C26H32N3O4S/c1-19(2)15-24(22-12-8-11-21(16-22)20-9-4-3-5-10-20)26(31)28-17-23(30)18-29-34(32,33)25-13-6-7-14-27-25/h3-12,14,16,19,23-24,29-30H,13,15,17-18H2,1-2H3,(H,28,31)/t23-,24-/m1/s1
IUPAC Name
Common Name(2R)-2-(3-Biphenylyl)-N-{(2R)-2-hydroxy-3-[(2-pyridinylsulfonyl)amino]propyl-4-methylpentanamide
Canonical SMILES (Daylight)
CC(C[C@H](c1cccc(c1)c1ccccc1)/C(=N/C[C@H](CNS(=O)(=O)C1=[N]=CC=CC1)O)/O)C
Number of atoms65
Net Charge0
Forcefieldmultiple
Molecule ID310435
ChemSpider ID4450723
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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