C46H64N8O14 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeamino acid
Residue Name (RNME)RQY4
FormulaC46H64N8O14
IUPAC InChI Key
HNAAWGPXXDTBEW-CMZOPKGZSA-N
IUPAC InChI
InChI=1S/C46H68N8O14/c1-29-43(61)51(27-37(55)65-5)21-15-23-53(45(63)67-7)32(4)40(58)50-36(26-34-19-13-10-14-20-34)42(60)48-30(2)44(62)52(28-38(56)66-6)22-16-24-54(46(64)68-8)31(3)39(57)49-35(41(59)47-29)25-33-17-11-9-12-18-33/h9-14,17-20,29-32,35-37,44,55,62H,15-16,21-28H2,1-8H3,(H,47,59)(H,48,60)(H,49,57)(H,50,58)/t29-,30-,31-,32-,35+,36-,37+,44-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)CN1CCCN(C(=O)OC)[C@@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N(CCCN([C@H](C(=O)N[C@H](C(=O)N[C@H]([C-]1[O-])C)Cc1ccccc1)C)C(=O)OC)C[C-](OC)[O-]
Number of atoms132
Net Charge0
Forcefieldmultiple
Molecule ID714690
Tautomer Group IDNone
Visibility Public
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Processing Information

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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 Time0:38:03 (hh:mm:ss)

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