N-[4-(4-Morpholinylcarbonyl)benzoyl]-L-valyl-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxo-3-hexanyl]-L-prolinamide | C29H37F5N4O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SEI
FormulaC29H37F5N4O6
IUPAC InChI Key
XQAMVCHQGHAELT-FKBYEOEOSA-N
IUPAC InChI
InChI=1S/C29H37F5N4O6/c1-16(2)21(23(39)28(30,31)29(32,33)34)35-25(41)20-6-5-11-38(20)27(43)22(17(3)4)36-24(40)18-7-9-19(10-8-18)26(42)37-12-14-44-15-13-37/h7-10,16-17,20-22H,5-6,11-15H2,1-4H3,(H,35,41)(H,36,40)/t20-,21-,22-/m0/s1
IUPAC Name
(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]pyrrolidine-2-carboxamide
Common NameN-[4-(4-Morpholinylcarbonyl)benzoyl]-L-valyl-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxo-3-hexanyl]-L-prolinamide
Canonical SMILES (Daylight)
CC([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(C(F)(F)F)(F)F)C(C)C)NC(=O)c1ccc(cc1)C(=O)N1CCOCC1)C
Number of atoms81
Net Charge0
Forcefieldmultiple
Molecule ID12246
ChemSpider ID4451336
ChEMBL ID 56852
PDB hetId SEI
Visibility Public
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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
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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 Time0:19:41 (hh:mm:ss)

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