C33H46N4O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)764C
FormulaC33H46N4O6
IUPAC InChI Key
RMPAEYMSFVUOJE-KCHLEUMXSA-N
IUPAC InChI
InChI=1S/C33H46N4O6/c1-21(2)17-26(29(38)32(41)34-25-15-11-8-12-16-25)35-30(39)27(18-22(3)4)36-31(40)28(19-23(5)6)37-33(42)43-20-24-13-9-7-10-14-24/h7-16,21-23,26-28H,17-20H2,1-6H3,(H,34,41)(H,35,39)(H,36,40)(H,37,42)/t26-,27-,28-/m0/s1
IUPAC Name
phenylmethyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(3S)-5-methyl-1,2-dioxo-1-(phenylamino)hexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
Common Name
Canonical SMILES (Daylight)
CC(C[C@@H](C(=O)N[C@H](C(=O)C(=O)Nc1ccccc1)CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)C
Number of atoms89
Net Charge0
Forcefieldmultiple
Molecule ID714680
Tautomer Group IDNone
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time0:08:09 (hh:mm:ss)

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