C21H39N5O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)W8N7
FormulaC21H39N5O6
IUPAC InChI Key
PIWWREQJWRYOOI-KRWDZBQOSA-N
IUPAC InChI
InChI=1S/C21H39N5O6/c1-16(2)13-25(18(28)12-23-8-11-27)14-19(29)24(9-4-3-7-22)15-20(30)26-10-5-6-17(26)21(31)32/h16-17,23,27H,3-15,22H2,1-2H3,(H,31,32)/t17-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NCCCCN(C(=O)CN(C(=O)CNCCO)CC(C)C)CC(=O)N1CCC[C@H]1C(=O)O
Number of atoms71
Net Charge0
Forcefieldmultiple
Molecule ID356039
Visibility Public
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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time0:09:08 (hh:mm:ss)

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