(5S)-N-{(2S,3R)-4-[(1,3-Benzodioxol-5-ylsulfonyl)(isobutyl)amino]-3-hydroxy-1-phenyl-2-butanyl-3-(2-hydroxyphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide | C31H35N3O9S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)97ZH
FormulaC31H35N3O9S
IUPAC InChI Key
ACRHTKSQCOUKAC-LBGGBARHSA-N
IUPAC InChI
InChI=1S/C31H35N3O9S/c1-20(2)16-33(44(39,40)22-12-13-27-28(15-22)42-19-41-27)17-26(36)23(14-21-8-4-3-5-9-21)32-30(37)29-18-34(31(38)43-29)24-10-6-7-11-25(24)35/h3-13,15,20,23,26,29,35-36H,14,16-19H2,1-2H3,(H,32,37)/t23-,26+,29-/m0/s1
IUPAC Name
Common Name(5S)-N-{(2S,3R)-4-[(1,3-Benzodioxol-5-ylsulfonyl)(isobutyl)amino]-3-hydroxy-1-phenyl-2-butanyl-3-(2-hydroxyphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide
Canonical SMILES (Daylight)
CC(CN(S(=O)(=O)c1ccc2c(c1)OCO2)C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H]1OC(=O)N(C1)c1ccccc1O)O)C
Number of atoms79
Net Charge0
Forcefieldmultiple
Molecule ID250623
ChemSpider ID25058158
ChEMBL ID 1233803
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time0:04:02 (hh:mm:ss)

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