C35H56N5O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)56CX
FormulaC35H56N5O2
IUPAC InChI Key
WFUZGQIHFUZZAP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C35H57N5O2/c1-8-9-10-11-12-13-14-15-19-38-24-30-21-31(25-38)27-40(35(5,6)7)33(42)37-23-29-18-16-17-28(20-29)22-36-32(41)39(26-30)34(2,3)4/h16-18,20,24-25H,8-15,19,21-23,26-27H2,1-7H3,(H,36,41)(H,37,42)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCN1C=C2CC(=C1)CN(C(=O)NCc1cc(CNC(=O)N(C2)C(C)(C)C)ccc1)C(C)(C)C
Number of atoms98
Net Charge1
Forcefieldmultiple
Molecule ID250785
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time0:08:53 (hh:mm:ss)

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