C48H74N16O14S3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6IN2
FormulaC48H74N16O14S3
IUPAC InChI Key
ROKHTFJPMVFZSD-TVXXKUJBSA-N
IUPAC InChI
InChI=1S/C48H76N16O14S3/c1-23(65)37-44(75)59-29(6-3-11-56-48(53)54)38(69)57-30(8-9-36(67)68)40(71)62-33(46(77)78)22-81-19-26-14-24-13-25(15-26)18-80-21-32(42(73)63-37)61-41(72)31(16-35(50)66)60-39(70)28(5-2-10-55-47(51)52)58-43(74)34-7-4-12-64(34)45(76)27(49)20-79-17-24/h13-15,23,27-34,37,55-56,65H,2-12,16-22,49,51-54H2,1H3,(H2,50,66)(H,57,69)(H,58,74)(H,59,75)(H,60,70)(H,61,72)(H,62,71)(H,63,73)(H,67,68)(H,77,78)/t23-,27+,28+,29+,30+,31+,32+,33+,34+,37+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NC(=[NH2])NCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CSCc3cc(CSC[C@H](NC(=O)[C@@H](NC1=O)CCC(=O)O)C(=O)O)cc(c3)CSC[C@H](N)C(=O)N1[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCCNC(=[NH2])N)CCC1)[C@H](O)C
Number of atoms155
Net Charge0
Forcefieldmultiple
Molecule ID249671
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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Data

Current Processing StateCompleted
Total Processing Time0:55:06 (hh:mm:ss)

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