1-GUANIDINO-4-(N-PHENYLMETHANESULFONYL-L-LEUCYL-L-PROLYLAMINO)BUTANE | C23H38N6O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SJIG
FormulaC23H38N6O4S
IUPAC InChI Key
DSVCYWOHJLRGMK-PMACEKPBSA-N
IUPAC InChI
InChI=1S/C23H38N6O4S/c1-17(2)15-19(28-34(32,33)16-18-9-4-3-5-10-18)22(31)29-14-8-11-20(29)21(30)26-12-6-7-13-27-23(24)25/h3-5,9-10,17,19-20,28H,6-8,11-16H2,1-2H3,(H,26,30)(H4,24,25,27)/t19-,20-/m0/s1
IUPAC Name
(2S)-N-[4-(diaminomethylideneamino)butyl]-1-[(2S)-4-methyl-2-(phenylmethylsulfonylamino)pentanoyl]pyrrolidine-2-carboxamide
Common Name1-GUANIDINO-4-(N-PHENYLMETHANESULFONYL-L-LEUCYL-L-PROLYLAMINO)BUTANE
Canonical SMILES (Daylight)
NC(=NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NS(=O)(=O)Cc1ccccc1)N
Number of atoms72
Net Charge0
Forcefieldmultiple
Molecule ID313498
ChemSpider ID4591888
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time0:03:19 (hh:mm:ss)

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