CycPeptMPDB ID: 86

Peptide Information

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Source 2013_CHUGAI
Original Name in Source Literature DP-68
Permeability 1 -4.59  (PAMPA)
Detection Limit of Permeability 1 N.D
Permeability 2 N.D
Detection Limit of Permeability 2 N.D
Molecular Weight 1313.69
Monomer Length 12
Molecule Shape Lariat
EPSA N.D
Other Sources N.D


Structural Information

Structure
WARNING
3D structure on the left is the minimum energy conformation obtained by the force field of molecular mechanics. This conformation likely does not reflect what is found in biological systems, and most peptides populate ensembles rather than a single conformation.


image_2Dstructure_86
Canonical SMILES CC[C@H](C)[C@H]1C(=O)N(C)CC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N(C)CCC(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C
Sequence (HELM) PEPTIDE86
{[Me_Bal].[meV].[meL].L.T.[meA].F.[meI].[Sar].[meF].D.[-pip]}
$PEPTIDE86,PEPTIDE86,1:R1-11:R3$$$ image_HELM_86


Physicochemical Properties

LogP 2.46 (Calculated by RDKit)
Ring Count 4 (Calculated by RDKit)
Heavy Atom Count 94 (Calculated by RDKit)
Hydrogen Bond Acceptor Count 13 (Calculated by RDKit)
Hydrogen Bond Donor Count 5 (Calculated by RDKit)
Topological Polar Surface Area 299.11 (Calculated by RDKit)
3D Polar Surface Area in Chloroform 215.00 (Calculated by Dr. Richard A. Lewis)
3D Polar Surface Area in Water 220.00 (Calculated by Dr. Richard A. Lewis)