C45H45N5O8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MI5T
FormulaC45H45N5O8
IUPAC InChI Key
ICTSRIPRVNTNAE-LPYGTTGFSA-N
IUPAC InChI
InChI=1S/C45H45N5O8/c46-22-8-7-19-34(42(54)50-37(45(57)58)24-28-13-5-2-6-14-28)47-43(55)35(23-27-11-3-1-4-12-27)49-44(56)36(26-38(51)52)48-41(53)33-25-31-17-9-15-29-20-21-30-16-10-18-32(33)40(30)39(29)31/h1-6,9-18,20-21,25,34-37H,7-8,19,22-24,26,46H2,(H,47,55)(H,48,53)(H,49,56)(H,50,54)(H,51,52)(H,57,58)/t34-,35-,36-,37-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NCCCC[C@H](C(=O)N[C@@H](C(=O)O)Cc1ccccc1)NC(=O)[C@H](NC(=O)[C@H](NC(=O)c1cc2cccc3c2c2c1cccc2cc3)CC(=O)O)Cc1ccccc1
Number of atoms103
Net Charge0
Forcefieldmultiple
Molecule ID1824521
Visibility Public
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1H NMR Spectrum

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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 Time0:06:00 (hh:mm:ss)

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