C47H77N6O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)F5CV
FormulaC47H77N6O6
IUPAC InChI Key
USUBZYRSKOCBCC-FDXDWZSASA-N
IUPAC InChI
InChI=1S/C47H77N6O6/c1-6-7-8-9-10-11-12-13-14-23-30-49-38(28-21-22-29-48)43(54)50-39(31-34(2)3)45(56)53-42(35(4)5)46(57)51-40(32-36-24-17-15-18-25-36)44(55)52-41(47(58)59)33-37-26-19-16-20-27-37/h15-20,24-27,34-35,38-42,49H,6-14,21-23,28-33H2,1-5,48H3,(H,50,54)(H,51,57)(H,52,55)(H,53,56)(H,58,59)/t38-,39-,40-,41-,42-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[NH3]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1ccccc1)C(C)C)CC(C)C)NCCCCCCCCCCCC
Number of atoms136
Net Charge1
Forcefieldmultiple
Molecule ID701733
Visibility Public
Molecule Tags

Format

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:33:05 (hh:mm:ss)

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