CycPeptMPDB ID: 583

Peptide Information

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Source 2013_CHUGAI
Original Name in Source Literature DP-588
Permeability 1 -6.22  (PAMPA)
Detection Limit of Permeability 1 N.D
Permeability 2 N.D
Detection Limit of Permeability 2 N.D
Molecular Weight 1580.17
Monomer Length 13
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_583
Canonical SMILES CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCCN(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)NC(=O)C[C@@H](C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O
Sequence (HELM) PEPTIDE583
{[dV].[meL].[meF].[meL].[Lys(Me2)].[meL].L.[meL].[meL].D.[meF].A.[-pip]}
$PEPTIDE583,PEPTIDE583,1:R1-10:R3$$$ image_HELM_583


Physicochemical Properties

LogP 6.79 (Calculated by RDKit)
Ring Count 4 (Calculated by RDKit)
Heavy Atom Count 113 (Calculated by RDKit)
Hydrogen Bond Acceptor Count 14 (Calculated by RDKit)
Hydrogen Bond Donor Count 5 (Calculated by RDKit)
Topological Polar Surface Area 311.22 (Calculated by RDKit)
3D Polar Surface Area in Chloroform 227.00 (Calculated by Dr. Richard A. Lewis)
3D Polar Surface Area in Water 217.00 (Calculated by Dr. Richard A. Lewis)