C31H49N5O12 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeamino acid
Residue Name (RNME)KKDL
FormulaC31H49N5O12
IUPAC InChI Key
FQQFAYLPXZZCKN-MIPMXCFUSA-N
IUPAC InChI
InChI=1S/C31H49N5O12/c1-14(27(42)33-6)35-29(44)20(36-28(43)15(2)34-17(4)38)11-18-7-9-19(10-8-18)46-30-25(24(40)23(39)21(13-37)47-30)48-22-12-31(5,32)26(41)16(3)45-22/h7-10,14-16,20-26,30,37,39-41H,11-13,32H2,1-6H3,(H,33,42)(H,34,38)(H,35,44)(H,36,43)/t14-,15-,16+,20-,21-,22-,23-,24-,25+,26+,30-,31-/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)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@](C1)(C)N)O)O)O)C
Number of atoms97
Net Charge0
Forcefieldmultiple
Molecule ID606467
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:10:14 (hh:mm:ss)

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