C33H30N2O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OODG
FormulaC33H30N2O5
IUPAC InChI Key
KZPTXQVSHOISSL-KYJUHHDHSA-N
IUPAC InChI
InChI=1S/C33H30N2O5/c36-31(34-30(32(37)38)20-23-13-5-2-6-14-23)29(19-22-11-3-1-4-12-22)35-33(39)40-21-28-26-17-9-7-15-24(26)25-16-8-10-18-27(25)28/h1-18,28-30H,19-21H2,(H,34,36)(H,35,39)(H,37,38)/t29-,30-/m0/s1
IUPAC Name
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
Common Name
Canonical SMILES (Daylight)
O=C(N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1ccccc1)OCC1c2ccccc2c2c1cccc2
Number of atoms70
Net Charge0
Forcefieldmultiple
Molecule ID350905
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time0:06:02 (hh:mm:ss)

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