C49H73N10O11 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeamino acid
Residue Name (RNME)N2NJ
FormulaC49H73N10O11
IUPAC InChI Key
MOMFPRYDBNOCEQ-FBPHTXFQSA-N
IUPAC InChI
InChI=1S/C49H77N10O11/c1-27(2)23-38-47(67)58-41(48(68)69)31(6)43(63)56-37(17-14-22-52-49(50)51)46(66)55-36(20-18-28(3)24-29(4)39(70-10)25-34-15-12-11-13-16-34)30(5)42(62)54-35(26-60)19-21-40(61)59(9)33(8)45(65)53-32(7)44(64)57-38/h11-13,15-16,18,20,24,27,29-32,35-39,41,52,60H,8,14,17,19,21-23,25-26,50-51H2,1-7,9-10H3,(H,53,65)(H,54,62)(H,55,66)(H,56,63)(H,57,64)(H,58,67)(H,68,69)/b20-18+,28-24+/t29-,30-,31-,32+,35+,36-,37-,38-,39-,41+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CO[C@H]([C@H](/C=C(/C=C/[C@@H]1NC(=O)[C@H](CCCNC(=[NH2])N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC(=O)[C@H]1C)CO)C)C)C(=O)O)C)C)Cc1ccccc1
Number of atoms143
Net Charge-1
Forcefieldmultiple
Molecule ID23091
Visibility Public
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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
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Current Processing StateCompleted
Total Processing Time1 day, 13:10:30 (hh:mm:ss)

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