Methyl[(2S)-1-{2-[(3S)-3-benzyl-3-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino-4-oxobutyl]-2-[4-(2-pyridinyl)benzyl]hydrazino-3,3-dimethyl-1-oxo-2-butanyl]carbamate(non-preferredname) | C40H47N5O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5AH
FormulaC40H47N5O6
IUPAC InChI Key
FFDJJQLSZQDALF-UKVDXBKXSA-N
IUPAC InChI
InChI=1S/C40H48N5O6/c1-39(2,3)35(43-38(49)51-4)36(47)44-45(26-28-17-19-29(20-18-28)32-16-10-11-22-41-32)23-21-40(50,25-27-12-6-5-7-13-27)37(48)42-34-31-15-9-8-14-30(31)24-33(34)46/h5-10,12-20,22,33-35,46,50H,11,21,23-26H2,1-4H3,(H,42,48)(H,43,49)(H,44,47)/t33-,34+,35-,40-/m1/s1
IUPAC Name
Common NameMethyl[(2S)-1-{2-[(3S)-3-benzyl-3-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino-4-oxobutyl]-2-[4-(2-pyridinyl)benzyl]hydrazino-3,3-dimethyl-1-oxo-2-butanyl]carbamate(non-preferredname)
Canonical SMILES (Daylight)
COC(=O)N[C@@H](C(C)(C)C)C(=O)NN(Cc1ccc(cc1)C1=[N]=CCC=C1)CC[C@](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)(Cc1ccccc1)O
Number of atoms98
Net Charge0
Forcefieldmultiple
Molecule ID12153
ChemSpider ID24641268
ChEMBL ID 583370
PDB hetId 5AH
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time0:19:19 (hh:mm:ss)

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