C49H54F2N8O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DVM1
FormulaC49H54F2N8O6
IUPAC InChI Key
AMDUIKREWRGPPU-GNATXCKQSA-N
IUPAC InChI
InChI=1S/C49H56F2N8O6/c1-24(2)39(56-46(62)64-5)44(60)58-23-48(15-16-48)21-38(58)42-52-22-37(55-42)28-9-13-32-31-12-8-26(18-33(31)49(50,51)34(32)19-28)27-10-14-35-36(20-27)54-43(53-35)41-29-7-11-30(17-29)59(41)45(61)40(25(3)4)57-47(63)65-6/h8-10,12-14,18-20,22,24-25,27,29-30,37-41,54-55H,7,11,15-17,21,23H2,1-6H3,(H,56,62)(H,57,63)/t27?,29-,30+,37?,38+,39+,40-,41-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1C1=[N]=C[C@H](N1)c1ccc3c(c1)C(F)(F)c1c3ccc(c1)[C@H]1C=CC3=[N]=C(NC3=C1)[C@H]1[C@@H]3CC[C@H](N1C(=O)[C@@H](C(C)C)NC(=O)OC)C3)CC2)C(C)C
Number of atoms119
Net Charge0
Forcefieldmultiple
Molecule ID569008
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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Current Processing StateCompleted
Total Processing Time0:14:09 (hh:mm:ss)

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