C19H29N6O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZI89
FormulaC19H29N6O4
IUPAC InChI Key
IDZRQXREIZNGDR-PGUXBMHVSA-N
IUPAC InChI
InChI=1S/C19H29N6O4/c1-10(17(27)22-4)24-19(29)15(25-18(28)11(2)23-12(3)26)9-13-6-5-7-14(8-13)16(20)21/h5-8,10-11,15H,9,20-21H2,1-4H3,(H,22,27)(H,23,26)(H,24,29)(H,25,28)/t10-,11-,15-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C)Cc1cccc(c1)C(=[NH2])N)C
Number of atoms58
Net Charge1
Forcefieldmultiple
Molecule ID1210349
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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Data

Current Processing StateCompleted
Total Processing Time17:06:42 (hh:mm:ss)

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