C25H30N4O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2CFT
FormulaC25H30N4O5
IUPAC InChI Key
YOEMLNYJNRALJA-QDGJQWLKSA-N
IUPAC InChI
InChI=1S/C25H32N4O5/c1-15(23(32)26-4)28-25(34)21(29-24(33)16(2)27-17(3)30)14-18-10-12-20(13-11-18)22(31)19-8-6-5-7-9-19/h5-13,15-16,21-22,31H,14H2,1-4H3,(H,26,32)(H,27,30)(H,28,34)(H,29,33)/t15-,16-,21-,22-/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)Cc1ccc(cc1)[C@H](c1ccccc1)O)C
Number of atoms64
Net Charge0
Forcefieldmultiple
Molecule ID1210502
Visibility Public
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1H NMR Spectrum

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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, 10:11:28 (hh:mm:ss)

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