C26H30N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)J9UM
FormulaC26H30N4O4
IUPAC InChI Key
QLXSWPKMMMVNCK-PBPSECFOSA-N
IUPAC InChI
InChI=1S/C26H30N4O4/c1-15(24(32)27-4)29-26(34)23(30-25(33)16(2)28-17(3)31)14-22-20-11-7-5-9-18(20)13-19-10-6-8-12-21(19)22/h5-13,15-16,23H,14H2,1-4H3,(H,27,32)(H,28,31)(H,29,34)(H,30,33)/t15-,16-,23+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@@H](Cc1c2ccccc2cc2c1cccc2)NC(=O)[C@@H](NC(=O)C)C)C
Number of atoms64
Net Charge0
Forcefieldmultiple
Molecule ID1210677
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time2 days, 22:02:26 (hh:mm:ss)

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