CycPeptMPDB ID: 827

Peptide Information

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Source 2013_CHUGAI
Original Name in Source Literature DP-862
Permeability 1 -7.00  (PAMPA)
Detection Limit of Permeability 1 Although it was not mentioned in the text, it may be -7 (by CycPeptMPDB)
Permeability 2 N.D
Detection Limit of Permeability 2 N.D
Molecular Weight 1460.95
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_827
Canonical SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)CCCCc2cccc(c2)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O
Sequence (HELM) PEPTIDE827
{[meL].I.[meF].[meF].[Ser(tBu)].[meL].T.[meA].[meL].[Mono12].[-pip]}
$PEPTIDE827,PEPTIDE827,1:R1-10:R3$$$ image_HELM_827


Physicochemical Properties

LogP 6.75 (Calculated by RDKit)
Ring Count 5 (Calculated by RDKit)
Heavy Atom Count 105 (Calculated by RDKit)
Hydrogen Bond Acceptor Count 13 (Calculated by RDKit)
Hydrogen Bond Donor Count 5 (Calculated by RDKit)
Topological Polar Surface Area 288.03 (Calculated by RDKit)
3D Polar Surface Area in Chloroform 214.00 (Calculated by Dr. Richard A. Lewis)
3D Polar Surface Area in Water 210.00 (Calculated by Dr. Richard A. Lewis)