N-(5-{[(2S)-4-Amino-2-(3-chlorophenyl)butanoyl]amino-1H-indazol-3-yl)benzamide | C24H22ClN5O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XCCO
FormulaC24H22ClN5O2
IUPAC InChI Key
JDGOPNUGILVNJZ-IBGZPJMESA-N
IUPAC InChI
InChI=1S/C24H22ClN5O2/c25-17-8-4-7-16(13-17)19(11-12-26)24(32)27-18-9-10-21-20(14-18)22(30-29-21)28-23(31)15-5-2-1-3-6-15/h1-10,13-14,19H,11-12,26H2,(H,27,32)(H2,28,29,30,31)/t19-/m0/s1
IUPAC Name
Common NameN-(5-{[(2S)-4-Amino-2-(3-chlorophenyl)butanoyl]amino-1H-indazol-3-yl)benzamide
Canonical SMILES (Daylight)
NCC[C@@H](c1cccc(Cl)c1)C(=O)Nc1ccc2c(c1)c(NC(=O)c1ccccc1)n[nH]2
Number of atoms54
Net Charge0
Forcefieldmultiple
Molecule ID313923
ChemSpider ID25061127
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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Data

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

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