C28H31N5O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)C6H0
FormulaC28H31N5O6
IUPAC InChI Key
CJQKBNDLEKFEGI-VGAJERRHSA-N
IUPAC InChI
InChI=1S/C28H33N5O6/c1-28(2,3)21(14-34)32-25(35)16-7-10-18(20(13-16)27(37)38)19-11-12-22(39-4)33-23(19)26(36)31-17-8-5-15(6-9-17)24(29)30/h5-13,19,21,34H,14,29-30H2,1-4H3,(H,31,36)(H,32,35)(H,37,38)/t19?,21-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H](C(C)(C)C)NC(=O)c1ccc(c(c1)C(=O)O)[C@@H]1C=CC(=[N]=C1C(=O)Nc1ccc(cc1)C(=[NH2])N)OC
Number of atoms70
Net Charge0
Forcefieldmultiple
Molecule ID23034
Visibility Public
Molecule Tags

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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:06:14 (hh:mm:ss)

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