CycPeptMPDB ID: 823

Peptide Information

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Source 2013_CHUGAI
Original Name in Source Literature DP-858
Permeability 1 -6.00  (PAMPA)
Detection Limit of Permeability 1 N.D
Permeability 2 N.D
Detection Limit of Permeability 2 N.D
Molecular Weight 1416.90
Monomer Length 11
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_823
Canonical SMILES CC(C)C[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)Cc2ccc(cc2)CCCCCC(=O)N1C
Sequence (HELM) PEPTIDE823
{[meL].[meL].A.[meL].[meF].[meF].T.[meA].[meL].[Mono11].[-pip]}
$PEPTIDE823,PEPTIDE823,1:R1-10:R3$$$ image_HELM_823


Physicochemical Properties

LogP 6.69 (Calculated by RDKit)
Ring Count 6 (Calculated by RDKit)
Heavy Atom Count 102 (Calculated by RDKit)
Hydrogen Bond Acceptor Count 12 (Calculated by RDKit)
Hydrogen Bond Donor Count 4 (Calculated by RDKit)
Topological Polar Surface Area 270.01 (Calculated by RDKit)
3D Polar Surface Area in Chloroform 198.00 (Calculated by Dr. Richard A. Lewis)
3D Polar Surface Area in Water 201.00 (Calculated by Dr. Richard A. Lewis)