C32H42BrN5O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TIKW
FormulaC32H42BrN5O5
IUPAC InChI Key
IZRLRANGHXPQBJ-QAJKOTJLSA-N
IUPAC InChI
InChI=1S/C32H42BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,16-18,20,23-25,34,42H,7,10-15H2,1-5H3,(H,35,39)/t18-,20-,23-,24-,25+,31-,32+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(C[C@@H]1C(=O)N2CCC[C@H]2[C@]2(N1C(=O)[C@@](O2)(NC(=O)[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c([nH]3)Br)C(C)C)O)C
Number of atoms85
Net Charge0
Forcefieldmultiple
Molecule ID1249858
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time0:06:09 (hh:mm:ss)

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