4-Amino-1,2,4,6-tetradeoxy-2-{[N-(phenoxyacetyl)-L-valyl]amino-1,6-diphenyl-D-glucitol | C31H39N3O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EEUY
FormulaC31H39N3O5
IUPAC InChI Key
ASWZRLFSSZUWDR-UZMSACSVSA-N
IUPAC InChI
InChI=1S/C31H39N3O5/c1-21(2)29(34-27(36)20-39-24-16-10-5-11-17-24)31(38)33-25(18-22-12-6-3-7-13-22)30(37)28(32)26(35)19-23-14-8-4-9-15-23/h3-17,21,25-26,28-30,35,37H,18-20,32H2,1-2H3,(H,33,38)(H,34,36)/t25-,26+,28+,29-,30+/m0/s1
IUPAC Name
Common Name4-Amino-1,2,4,6-tetradeoxy-2-{[N-(phenoxyacetyl)-L-valyl]amino-1,6-diphenyl-D-glucitol
Canonical SMILES (Daylight)
O=C(N[C@H](C(=O)N[C@H]([C@H]([C@@H]([C@@H](Cc1ccccc1)O)N)O)Cc1ccccc1)C(C)C)COc1ccccc1
Number of atoms78
Net Charge0
Forcefieldmultiple
Molecule ID1719500
ChemSpider ID35033319
PDB hetId 079
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time0:04:01 (hh:mm:ss)

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