C53H61N11O10 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)X0MC
FormulaC53H61N11O10
IUPAC InChI Key
IUPOINWAALQPEA-RCWIFLETSA-N
IUPAC InChI
InChI=1S/C53H61N11O10/c1-30(65)59-45(28-54)52(73)60-40(21-10-24-57-53(56)74)48(69)63-43(26-34-16-9-14-32-12-3-5-18-37(32)34)50(71)61-41(22-23-46(66)67)49(70)64-44(27-35-29-58-39-20-7-6-19-38(35)39)51(72)62-42(47(55)68)25-33-15-8-13-31-11-2-4-17-36(31)33/h2-9,11-20,29,40-45,58H,10,21-28,54H2,1H3,(H2,55,68)(H,59,65)(H,60,73)(H,61,71)(H,62,72)(H,63,69)(H,64,70)(H,66,67)(H3,56,57,74)/t40-,41-,42-,43-,44-,45-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1cccc2c1cccc2)Cc1c[nH]c2c1cccc2)CCC(=O)O)Cc1cccc2c1cccc2)CCCNC(=O)N)NC(=O)C
Number of atoms135
Net Charge0
Forcefieldmultiple
Molecule ID2022410
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
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 Time0:05:50 (hh:mm:ss)

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