6S0T7U2I3F | C30H46N4O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)3Y4M
FormulaC30H46N4O4
IUPAC InChI Key
KQODQNJLJQHFQV-MKWZWQCGSA-N
IUPAC InChI
InChI=1S/C30H46N4O4/c1-18(2)23(16-19(3)28(37)38)34(11)27(36)25(29(4,5)6)32-26(35)24(31-9)30(7,8)21-17-33(10)22-15-13-12-14-20(21)22/h12-18,23-25,31H,1-11H3,(H,32,35)(H,37,38)/b19-16+/t23-,24-,25-/m1/s1
IUPAC Name
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-methylamino-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
Common Name6S0T7U2I3F
Canonical SMILES (Daylight)
CN[C@@H](C(c1cn(c2c1cccc2)C)(C)C)C(=O)N[C@@H](C(C)(C)C)C(=O)N([C@@H](C(C)C)/C=C(/C(=O)O)\C)C
Number of atoms84
Net Charge0
Forcefieldmultiple
Molecule ID335451
ChemSpider ID4509049
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Topology History

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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:09:37 (hh:mm:ss)

Other conformers for this molecule (1-1 of 1)

Compare All Topologies (2)RMSD Matrix (2)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details  Δ Qm Optimized Energy
(kJ.mol-1
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334433 C30H46N4O4 (E,4S)-4-[[(2S)-3,3- ... 84 0 ATB N/A Compare with
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Similar compounds (1-1 of 1)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
334433 C30H46N4O4 (E,4S)-4-[[(2S)-3,3- ... 84 0 ATB
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Experimental Solvation Free Energies (0-0 of 0)

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