C20H33N7O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeamino acid
Residue Name (RNME)OAU1
FormulaC20H33N7O5
IUPAC InChI Key
MKUITDQNEJCIAR-YDHLFZDLSA-N
IUPAC InChI
InChI=1S/C20H34N7O5/c1-10-16(29)11(2)26-20(25-10)22-9-7-8-15(19(32)24-12(3)17(30)21-6)27-18(31)13(4)23-14(5)28/h12-13,15-16,22,29H,7-9H2,1-6H3,(H,21,30)(H,23,28)(H,24,32)(H,27,31)/t12-,13-,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)CCCN[C]1=[N]=C(C)[C@H](C(=[N]=1)C)O)C
Number of atoms65
Net Charge0
Forcefieldmultiple
Molecule ID721786
Visibility Public
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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time0:08:05 (hh:mm:ss)

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