C30H40N2O2S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IAV5
FormulaC30H40N2O2S2
IUPAC InChI Key
PZGHXCKQWIWWLI-SZPZYZBQSA-N
IUPAC InChI
InChI=1S/C30H40N2O2S2/c1-5-9-11-15-21(7-3)31-27(23-17-13-19-35-23)25-26(29(31)33)28(24-18-14-20-36-24)32(30(25)34)22(8-4)16-12-10-6-2/h13-14,17-22H,5-12,15-16H2,1-4H3/t21-,22+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCC[C@H](n1c(=O)c2c(c1c1cccs1)c(=O)n(c2c1cccs1)[C@H](CCCCC)CC)CC
Number of atoms76
Net Charge0
Forcefieldmultiple
Molecule ID25671
Visibility Public
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1H NMR Spectrum

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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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time0:07:15 (hh:mm:ss)

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