C48H65N9O9 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DS49
FormulaC48H65N9O9
IUPAC InChI Key
YSZQPMDDPVRIDT-ZPGRZCPFSA-N
IUPAC InChI
InChI=1S/C48H65N9O9/c1-35(39-17-9-13-37-11-5-7-15-41(37)39)56(30-43(59)52-22-26-58)47(63)33-55(25-28-66-4)45(61)31-53(23-20-50)46(62)34-57(36(2)40-18-10-14-38-12-6-8-16-42(38)40)48(64)32-54(24-27-65-3)44(60)29-51-21-19-49/h5-18,26,35-36,51H,19-25,27-34,49-50H2,1-4H3,(H,52,59)/t35-,36-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NCCN(C(=O)CN([C@H](c1cccc2c1cccc2)C)C(=O)CN(C(=O)CNCCN)CCOC)CC(=O)N(CC(=O)N([C@H](c1cccc2c1cccc2)C)CC(=O)NCC=O)CCOC
Number of atoms131
Net Charge0
Forcefieldmultiple
Molecule ID35546
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 Time0:24:23 (hh:mm:ss)

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