C28H24Cl2N2O7S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2GSB
FormulaC28H24Cl2N2O7S2
IUPAC InChI Key
WETMJWZITANPQG-NRFANRHFSA-N
IUPAC InChI
InChI=1S/C28H24Cl2N2O7S2/c1-38-22-5-3-6-23(39-2)25(22)17-10-8-16(9-11-17)13-21(28(34)35)31-27(33)26-19(29)14-18(15-20(26)30)32-41(36,37)24-7-4-12-40-24/h3-12,14-15,21,32H,13H2,1-2H3,(H,31,33)(H,34,35)/t21-/m0/s1
IUPAC Name
(2S)-2-[[2,6-dichloro-4-(thiophen-2-ylsulfonylamino)benzoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
Common Name
Canonical SMILES (Daylight)
COc1cccc(c1c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)c1c(Cl)cc(cc1Cl)NS(=O)(=O)c1cccs1)OC
Number of atoms65
Net Charge0
Forcefieldmultiple
Molecule ID339105
Visibility Public
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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:10:02 (hh:mm:ss)

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