C22H18N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DVYX
FormulaC22H18N2O4
IUPAC InChI Key
PTGZPVMBPMUOBU-AWEZNQCLSA-N
IUPAC InChI
InChI=1S/C22H18N2O4/c1-14(15-6-3-2-4-7-15)24-21(26)18-10-9-16(12-19(18)22(24)27)20(25)23-13-17-8-5-11-28-17/h2-12,14H,13H2,1H3,(H,23,25)/t14-/m0/s1
IUPAC Name
N-(furan-2-ylmethyl)-1,3-dioxo-2-[(1S)-1-phenylethyl]isoindole-5-carboxamide
Common Name
Canonical SMILES (Daylight)
O=C1c2cc(ccc2C(=O)N1[C@H](c1ccccc1)C)C(=O)NCc1ccco1
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1937057
ChEMBL ID 1549089
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 Time3:26:05 (hh:mm:ss)

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