N-[(2S)-2-Benzyl-3-(hydroxyamino)-3-oxopropanoyl]-L-alanyl-N-(4-nitrophenyl)glycinamide | C21H23N5O7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KAVF
FormulaC21H23N5O7
IUPAC InChI Key
TZWQPWGUQCSKDW-GUYCJALGSA-N
IUPAC InChI
InChI=1S/C21H23N5O7/c1-13(23-20(29)17(21(30)25-31)11-14-5-3-2-4-6-14)19(28)22-12-18(27)24-15-7-9-16(10-8-15)26(32)33/h2-10,13,17,31H,11-12H2,1H3,(H,22,28)(H,23,29)(H,24,27)(H,25,30)/t13-,17-/m0/s1
IUPAC Name
Common NameN-[(2S)-2-Benzyl-3-(hydroxyamino)-3-oxopropanoyl]-L-alanyl-N-(4-nitrophenyl)glycinamide
Canonical SMILES (Daylight)
ONC(=O)[C@H](C(=O)N[C@H](C(=O)NCC(=O)Nc1ccc(cc1)[N+](=O)=[O-])C)Cc1ccccc1
Number of atoms56
Net Charge0
Forcefieldmultiple
Molecule ID302819
ChemSpider ID26330350
Visibility Public
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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 Time0:06:12 (hh:mm:ss)

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